N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 862064
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)N1C(C=CC1)C(C)C)C)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(NC(=O)N1CC=CC1C(C)C)c(c2)C)CC
• InChI: InChI=1S/C20H28N4O2/c1-6-22-17-11-14(5)15(12-18(17)23(7-2)20(22)26)21-19(25)24-10-8-9-16(24)13(3)4/h8-9,11-13,16H,6-7,10H2,1-5H3,(H,21,25)
• InChIKey: VKMKWHJQOUXQFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: N-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-2-isopropyl-2,5-dihydropyrrole-1-carboxamide
• 别名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-isopropyl-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.308992
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4737234
• LogD (pH = 7.4): 3.473723
• Log P: 3.4737234
• 摩尔折射率: 105.8621 cm^3
• 极化性: 38.983467 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.91
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 4