1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 420988
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NC(=O)NCC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)c(=O)n2C)NCC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H27N5O3/c1-23-16-8-7-14(10-17(16)24(2)20(23)28)22-19(27)21-11-13-9-18(26)25(12-13)15-5-3-4-6-15/h7-8,10,13,15H,3-6,9,11-12H2,1-2H3,(H2,21,22,27)
• InChIKey: ILAPLGAXRGGXNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N'-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.400687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.85044545
• LogD (pH = 7.4): 0.8504453
• Log P: 0.8504457
• 摩尔折射率: 106.271 cm^3
• 极化性: 39.825134 Å^3
• 极化表面积: 84.99 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.37
• 极化表面积: 88.37 Å^2
• 可自由旋转的化学键: 4