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

• ChemBase编号: 522489
• 分子式: C26H26N2O3S
• 平均质量: 446.56124
• 单一同位素质量: 446.1664137
• SMILES: c12C(N(C(=O)CCc3sccc3)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1cccs1
• InChI: InChI=1S/C26H26N2O3S/c1-30-22-11-5-9-20(26(22)31-2)25-24-19(18-8-3-4-10-21(18)27-24)14-15-28(25)23(29)13-12-17-7-6-16-32-17/h3-11,16,25,27H,12-15H2,1-2H3
• InChIKey: GNQIQGXWKXTQOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.178117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.860876
• LogD (pH = 7.4): 4.860876
• Log P: 4.860876
• 摩尔折射率: 126.7215 cm^3
• 极化性: 49.927486 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.64
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4