N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 722551
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CC1N(CC(C)C)CCNC1=O)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)n(C)c(=O)n2C)C
• InChI: InChI=1S/C20H29N5O3/c1-13(2)12-25-8-7-21-19(27)17(25)10-18(26)22-11-14-5-6-15-16(9-14)24(4)20(28)23(15)3/h5-6,9,13,17H,7-8,10-12H2,1-4H3,(H,21,27)(H,22,26)
• InChIKey: QUERZCVOOVRWQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.010787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4438307
• LogD (pH = 7.4): 0.1673452
• Log P: 0.4879857
• 摩尔折射率: 106.5962 cm^3
• 极化性: 40.93348 Å^3
• 极化表面积: 84.99 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: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.34
• 极化表面积: 88.37 Å^2
• 可自由旋转的化学键: 5