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

• ChemBase编号: 322609
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N(C(C)C)C)c2)CC1CC1
• Canonical SMILES: CC(N(C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)C)C
• InChI: InChI=1S/C22H31N3O2/c1-15(2)23(3)21(26)17-11-12-19-20(13-17)24(14-16-9-10-16)22(27)25(19)18-7-5-4-6-8-18/h11-13,15-16,18H,4-10,14H2,1-3H3
• InChIKey: PKBVMEMULJTVBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8866313
• LogD (pH = 7.4): 3.8866313
• Log P: 3.8866313
• 摩尔折射率: 107.222 cm^3
• 极化性: 40.912422 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.87
• 极化表面积: 47.24 Å^2
• 可自由旋转的化学键: 5