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

• ChemBase编号: 450536
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N(CCC(=O)NC)C)c2)CC1CC1
• Canonical SMILES: CNC(=O)CCN(C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)C
• InChI: InChI=1S/C23H32N4O3/c1-24-21(28)12-13-25(2)22(29)17-10-11-19-20(14-17)26(15-16-8-9-16)23(30)27(19)18-6-4-3-5-7-18/h10-11,14,16,18H,3-9,12-13,15H2,1-2H3,(H,24,28)
• InChIKey: HJAMVNNGTTUFBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1984415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2449777
• LogD (pH = 7.4): 2.244978
• Log P: 2.244978
• 摩尔折射率: 115.5575 cm^3
• 极化性: 43.982124 Å^3
• 极化表面积: 72.96 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: 1.78
• LOG S: -4.52
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 7