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

• ChemBase编号: 400061
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NC)CC1CC1
• Canonical SMILES: CNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C19H25N3O2/c1-20-18(23)14-9-10-16-17(11-14)21(12-13-7-8-13)19(24)22(16)15-5-3-2-4-6-15/h9-11,13,15H,2-8,12H2,1H3,(H,20,23)
• InChIKey: QNHKTAHNQUBWJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.408886
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8895721
• LogD (pH = 7.4): 2.8895724
• Log P: 2.8895724
• 摩尔折射率: 93.1579 cm^3
• 极化性: 35.393257 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.2
• 极化表面积: 56.03 Å^2
• 可自由旋转的化学键: 4