2-[5-(methoxymethyl)thiophene-2-carbonyl]-1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 518991
• 分子式: C25H24N2O3S
• 平均质量: 432.53466
• 单一同位素质量: 432.15076364
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)C(=O)c1sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCc2c(C1c1cccc(c1)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C25H24N2O3S/c1-29-15-18-10-11-22(31-18)25(28)27-13-12-20-19-8-3-4-9-21(19)26-23(20)24(27)16-6-5-7-17(14-16)30-2/h3-11,14,24,26H,12-13,15H2,1-2H3
• InChIKey: ZBZGESNGIYOKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(methoxymethyl)thiophene-2-carbonyl]-1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-[5-(methoxymethyl)thiophene-2-carbonyl]-1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 2-{[5-(methoxymethyl)-2-thienyl]carbonyl}-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.179994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6020293
• LogD (pH = 7.4): 4.6020293
• Log P: 4.6020293
• 摩尔折射率: 122.8031 cm^3
• 极化性: 47.895958 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.1
• LOG S: -6.03
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3