N'-cyclopentyl-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]butanediamide

• ChemBase编号: 526755
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CCC(=O)NC1CCCC1)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)n(C)c(=O)n2C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H26N4O3/c1-22-15-8-7-13(11-16(15)23(2)19(22)26)12-20-17(24)9-10-18(25)21-14-5-3-4-6-14/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: URBYRPGAECQODZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.090921
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7763212
• LogD (pH = 7.4): 0.77632123
• Log P: 0.77632123
• 摩尔折射率: 98.1692 cm^3
• 极化性: 37.568455 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: 1.26
• LOG S: -2.89
• 极化表面积: 85.13 Å^2
• 可自由旋转的化学键: 6