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Chemical ID: 6041936
Chemical ID:
6041936
Name [?]:
N-(4-diethylamino-1-methyl-butyl)-4-(9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)-butanamide
SMILES [?]:
CCN(CC)CCCC(C)NC(=O)CCCN1c2ccccc2OCC1=O
InChi [?]:
InChI=1/C21H33N3O3/c1-4-23(5-2)14-8-10-17(3)22-20(25)13-9-15-24-18-11-6-7-12-19(18)27-16-21(24)26/h6-7,11-12,17H,4-5,8-10,13-16H2,1-3H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,5,10,2,4,20,21,7,15,8,19,22,14,6,16,25,9,18,23,12,26,11,3,17,13,27,24/E:(1,2)(4,5)/rA:27cCCNCCCCCCCNCOCCCNCCCCCCOCCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s9;s11;d12;s12;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s23;s24;s17s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H33N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0971 |
Area: | 653.237 |
Solvation: | -4.23381 |
Coulombic: | -50.3683 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 375.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.36 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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