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Chemical ID: 6645692
Chemical ID:
6645692
Name [?]:
N-[(4-benzyloxy-3-methoxy-phenyl)methyleneamino]-2-(4-benzyloxyphenoxy)-propanamide
SMILES [?]:
CC(C(=O)NN=Cc1ccc(c(c1)OC)OCc2ccccc2)Oc3ccc(cc3)OCc4ccccc4
InChi [?]:
InChI=1/C31H30N2O5/c1-23(38-28-16-14-27(15-17-28)36-21-24-9-5-3-6-10-24)31(34)33-32-20-26-13-18-29(30(19-26)35-2)37-22-25-11-7-4-8-12-25/h3-20,23H,21-22H2,1-2H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,15,36,21,35,37,20,22,34,38,19,23,9,27,29,26,30,10,13,7,32,17,2,33,18,8,28,25,11,12,3,6,5,4,14,31,16,24/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:38cCCCONNCCCCCCCOCOCCCCCCCOCCCCCCOCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s16;s17;s18;d19;s20;d21;d18s22;s2;s24;s25;d26;s27;d28;d25s29;s28;s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H30N2O5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.95976 |
Area: | 821.387 |
Solvation: | -10.5749 |
Coulombic: | -50.2991 |
Bond Count [?]
All: | 41 |
Single: | 27 |
Double: | 14 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 510.58 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.1 |
LogP (Chemaxon): | 6.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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