N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 410729
• 分子式: C19H18N2O
• 平均质量: 290.35902
• 单一同位素质量: 290.14191321
• SMILES: c12n(ccc2ccc(C(=O)NC2Cc3c(C2)cccc3)c1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H18N2O/c1-21-9-8-13-6-7-16(12-18(13)21)19(22)20-17-10-14-4-2-3-5-15(14)11-17/h2-9,12,17H,10-11H2,1H3,(H,20,22)
• InChIKey: YQCKKFPFKQCQBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-methylindole-6-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.066156
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.48279
• LogD (pH = 7.4): 3.4827902
• Log P: 3.4827902
• 摩尔折射率: 88.3637 cm^3
• 极化性: 34.566288 Å^3
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.31
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 2