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

• ChemBase编号: 767033
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N(CCCC)C)c2)CC1CC1
• Canonical SMILES: CCCCN(C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)C
• InChI: InChI=1S/C23H33N3O2/c1-3-4-14-24(2)22(27)18-12-13-20-21(15-18)25(16-17-10-11-17)23(28)26(20)19-8-6-5-7-9-19/h12-13,15,17,19H,3-11,14,16H2,1-2H3
• InChIKey: QRMGLDMSMRRESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-cyclohexyl-3-(cyclopropylmethyl)-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-butyl-1-cyclohexyl-3-(cyclopropylmethyl)-N-methyl-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: N-butyl-1-cyclohexyl-3-(cyclopropylmethyl)-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): 4.437147
• LogD (pH = 7.4): 4.4371476
• Log P: 4.4371476
• 摩尔折射率: 111.9282 cm^3
• 极化性: 42.75337 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.33
• LOG S: -6.46
• 极化表面积: 47.24 Å^2
• 可自由旋转的化学键: 7