3-{[2-(2,3-dihydro-1H-inden-1-yl)acetamido]methyl}-N,N-dimethylbenzamide

• ChemBase编号: 314484
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(c1cc(CNC(=O)CC2c3c(CC2)cccc3)ccc1)N(C)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C21H24N2O2/c1-23(2)21(25)18-8-5-6-15(12-18)14-22-20(24)13-17-11-10-16-7-3-4-9-19(16)17/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,22,24)
• InChIKey: GCSHEJQDMRFIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2,3-dihydro-1H-inden-1-yl)acetamido]methyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[2-(2,3-dihydro-1H-inden-1-yl)acetamido]methyl}-N,N-dimethylbenzamide
• 别名: 3-{[(2,3-dihydro-1H-inden-1-ylacetyl)amino]methyl}-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.572361
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8314762
• LogD (pH = 7.4): 2.8314764
• Log P: 2.8314764
• 摩尔折射率: 99.9575 cm^3
• 极化性: 37.884106 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.06
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5