1-(2,3-dimethoxyphenyl)-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 759066
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(c(OC)ccc1)OC)C
• Canonical SMILES: COc1c(OC)cccc1C1N(C)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C20H22N2O2/c1-22-12-11-14-13-7-4-5-9-16(13)21-18(14)19(22)15-8-6-10-17(23-2)20(15)24-3/h4-10,19,21H,11-12H2,1-3H3
• InChIKey: AAWATGOYNNFEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethoxyphenyl)-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(2,3-dimethoxyphenyl)-2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2,3-dimethoxyphenyl)-2-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.270206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.79776
• LogD (pH = 7.4): 3.4239182
• Log P: 3.4421918
• 摩尔折射率: 96.0835 cm^3
• 极化性: 38.285576 Å^3
• 极化表面积: 37.49 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.15
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 3