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

• ChemBase编号: 407075
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCC(OC)(C)C)CC1CC1
• Canonical SMILES: COC(CNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)(C)C
• InChI: InChI=1S/C23H33N3O3/c1-23(2,29-3)15-24-21(27)17-11-12-19-20(13-17)25(14-16-9-10-16)22(28)26(19)18-7-5-4-6-8-18/h11-13,16,18H,4-10,14-15H2,1-3H3,(H,24,27)
• InChIKey: RXTFLYOCDKDRJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.462529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5397482
• LogD (pH = 7.4): 3.5397484
• Log P: 3.5397484
• 摩尔折射率: 113.2584 cm^3
• 极化性: 43.453648 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.23
• 极化表面积: 65.26 Å^2
• 可自由旋转的化学键: 7