1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 490368
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCCN(C)C)CC1CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)C
• InChI: InChI=1S/C22H32N4O2/c1-24(2)13-12-23-21(27)17-10-11-19-20(14-17)25(15-16-8-9-16)22(28)26(19)18-6-4-3-5-7-18/h10-11,14,16,18H,3-9,12-13,15H2,1-2H3,(H,23,27)
• InChIKey: UAZLCEKDYUYHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.020437915
• LogD (pH = 7.4): 1.7690144
• Log P: 2.908217
• Molar Refractivity: 111.177 cm^3
• Polarizability: 42.440395 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -5.35
• Polar Surface Area: 59.27 Å^2
• Rotatable Bonds: 7