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Chemical ID: 3939143
Chemical ID:
3939143
Name [?]:
1-[9-[(4-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]non-7-yl]-3-phenyl-urea
SMILES [?]:
COc1ccc(cc1)CN2C3CCCC2CC(C3)NC(=O)Nc4ccccc4
InChi [?]:
InChI=1/C23H29N3O2/c1-28-22-12-10-17(11-13-22)16-26-20-8-5-9-21(26)15-19(14-20)25-23(27)24-18-6-3-2-4-7-18/h2-4,6-7,10-13,19-21H,5,8-9,14-16H2,1H3,(H2,24,25,27)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,13,24,28,12,14,5,7,4,8,18,16,9,6,23,17,11,15,3,20,22,19,10,21,2/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(20,21)/rA:28cCOCCCCCCCNCCCCCCCCNCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s15;s16;s11s17;s17;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29N3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.376 |
Area: | 605.274 |
Solvation: | -3.75586 |
Coulombic: | -48.4483 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 379.495 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.88 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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