1-{5-[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 686570
• 分子式: C25H22N2O3S
• 平均质量: 430.51878
• 单一同位素质量: 430.13511357
• SMILES: c12C(N(C(=O)c3sc(cc3)C(=O)C)CCc1c1c([nH]2)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C25H22N2O3S/c1-15(28)21-11-12-22(31-21)25(29)27-14-13-17-16-7-3-5-9-19(16)26-23(17)24(27)18-8-4-6-10-20(18)30-2/h3-12,24,26H,13-14H2,1-2H3
• InChIKey: SHKCPVFMWQISDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[1-(2-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[1-(2-methoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.562416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2839003
• LogD (pH = 7.4): 4.2839003
• Log P: 4.2839003
• 摩尔折射率: 121.6388 cm^3
• 极化性: 47.27316 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.62
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3