3-(3-methoxyphenyl)-1-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one

• ChemBase编号: 358377
• 分子式: C28H28N2O2
• 平均质量: 424.53412
• 单一同位素质量: 424.21507815
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)C(=O)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCc2c(C1c1cccc(c1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C28H28N2O2/c1-19-7-5-9-21(17-19)28-27-24(23-11-3-4-12-25(23)29-27)15-16-30(28)26(31)14-13-20-8-6-10-22(18-20)32-2/h3-12,17-18,28-29H,13-16H2,1-2H3
• InChIKey: KGNAEGBJPGEHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-1-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• IUPAC传统名: 3-(3-methoxyphenyl)-1-[1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• 别名: 2-[3-(3-methoxyphenyl)propanoyl]-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.18031
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.619087
• LogD (pH = 7.4): 5.619087
• Log P: 5.619087
• 摩尔折射率: 128.2556 cm^3
• 极化性: 50.594017 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.7
• LOG S: -6.96
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4