N-(2,3-dihydro-1H-inden-2-yl)-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 856855
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H22N2O2/c1-22(17-10-14-6-4-5-7-15(14)11-17)21(24)20-13-16-12-18(25-3)8-9-19(16)23(20)2/h4-9,12-13,17H,10-11H2,1-3H3
• InChIKey: SLFLMKKKPZCHOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-methoxy-N,1-dimethylindole-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.468796
• LogD (pH = 7.4): 3.468796
• Log P: 3.468796
• 摩尔折射率: 99.6011 cm^3
• 极化性: 38.90271 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.88
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3