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

• ChemBase编号: 646583
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C21H23N3O2/c1-23-18-10-7-14(11-19(18)24(2)21(23)26)13-22-20(25)12-16-9-8-15-5-3-4-6-17(15)16/h3-7,10-11,16H,8-9,12-13H2,1-2H3,(H,22,25)
• InChIKey: SLPZRKFGGJWSQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.449393
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7956462
• LogD (pH = 7.4): 2.7956462
• Log P: 2.7956462
• 摩尔折射率: 101.2543 cm^3
• 极化性: 38.479774 Å^3
• 极化表面积: 52.65 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: 2.68
• LOG S: -4.04
• 极化表面积: 56.03 Å^2
• 可自由旋转的化学键: 4