1-cyclohexyl-3-(cyclopropylmethyl)-N-(oxan-4-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 830600
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCC1CCOCC1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCC1CCOCC1
• InChI: InChI=1S/C24H33N3O3/c28-23(25-15-17-10-12-30-13-11-17)19-8-9-21-22(14-19)26(16-18-6-7-18)24(29)27(21)20-4-2-1-3-5-20/h8-9,14,17-18,20H,1-7,10-13,15-16H2,(H,25,28)
• InChIKey: TXZPFQIMVPGAMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(oxan-4-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(oxan-4-ylmethyl)-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(tetrahydro-2H-pyran-4-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.498218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.311359
• LogD (pH = 7.4): 3.3113592
• Log P: 3.3113592
• 摩尔折射率: 116.4514 cm^3
• 极化性: 44.568233 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.67
• 极化表面积: 65.26 Å^2
• 可自由旋转的化学键: 6