2-{[1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]formamido}-N-methylacetamide

• ChemBase编号: 328020
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCC(=O)NC)CC1CC1
• Canonical SMILES: CNC(=O)CNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C21H28N4O3/c1-22-19(26)12-23-20(27)15-9-10-17-18(11-15)24(13-14-7-8-14)21(28)25(17)16-5-3-2-4-6-16/h9-11,14,16H,2-8,12-13H2,1H3,(H,22,26)(H,23,27)
• InChIKey: LVPMFRWEZLYLEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]formamido}-N-methylacetamide
• IUPAC传统名: 2-{[1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-1,3-benzodiazol-5-yl]formamido}-N-methylacetamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.269056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.784289
• LogD (pH = 7.4): 1.784289
• Log P: 1.7842891
• 摩尔折射率: 105.9614 cm^3
• 极化性: 40.30976 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -4.31
• 极化表面积: 85.13 Å^2
• 可自由旋转的化学键: 6