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Chemical ID: 6998480
Chemical ID:
6998480
Name [?]:
4-methoxy-N-[4-(3-phenyl-1-adamantyl)phenyl]-benzamide
SMILES [?]:
COc1ccc(cc1)C(=O)Nc2ccc(cc2)C34CC5CC(C3)CC(C5)(C4)c6ccccc6
InChi [?]:
InChI=1/C30H31NO2/c1-33-27-13-7-23(8-14-27)28(32)31-26-11-9-25(10-12-26)30-18-21-15-22(19-30)17-29(16-21,20-30)24-5-3-2-4-6-24/h2-14,21-22H,15-20H2,1H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,31,30,32,29,33,5,7,14,16,13,17,4,8,21,24,26,23,19,27,22,20,6,28,15,12,3,9,25,18,11,10,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/rA:33cCOCCCCCCCONCCCCCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s21;s18s22;s22;s24;s20s25;s18s25;s25;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31NO2 |
All Atoms: | 64 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.9826 |
Area: | 659.287 |
Solvation: | -3.4996 |
Coulombic: | -32.9014 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 437.573 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.16 |
LogP (Chemaxon): | 6.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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