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Chemical ID: 6410066
Chemical ID:
6410066
Name [?]:
2-[(1-bromo-2-naphthyl)oxy]-N-[(2-methoxyphenyl)methyleneamino]butanamide
SMILES [?]:
CCC(C(=O)NN=Cc1ccccc1OC)Oc2ccc3ccccc3c2Br
InChi [?]:
InChI=1/C22H21BrN2O3/c1-3-18(22(26)25-24-14-16-9-5-7-11-19(16)27-2)28-20-13-12-15-8-4-6-10-17(15)21(20)23/h4-14,18H,3H2,1-2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,16,2,23,11,24,12,22,10,25,13,20,19,8,21,9,26,3,14,18,27,4,28,7,6,5,15,17/rA:28cCCCCONNCCCCCCCOCOCCCCCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;w7;s8;s9;d10;s11;d12;d9s13;s14;s15;s3;s17;s18;d19;s20;s21;d22;s23;d24;d21s25;d18s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21BrN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.37839 |
Area: | 609.041 |
Solvation: | -5.84764 |
Coulombic: | -36.0975 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 441.318 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.54 |
LogP (Chemaxon): | 5.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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