1-cyclohexyl-3-(cyclopropylmethyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 343251
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCc1nnc(o1)C)CC1CC1
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C22H27N5O3/c1-14-24-25-20(30-14)12-23-21(28)16-9-10-18-19(11-16)26(13-15-7-8-15)22(29)27(18)17-5-3-2-4-6-17/h9-11,15,17H,2-8,12-13H2,1H3,(H,23,28)
• InChIKey: OEKGQECZKNWPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.065902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7917162
• LogD (pH = 7.4): 1.7917162
• Log P: 1.7917163
• 摩尔折射率: 112.4638 cm^3
• 极化性: 41.907505 Å^3
• 极化表面积: 91.57 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.11
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 6