1-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 326221
• 分子式: C27H28N2O2S
• 平均质量: 444.58842
• 单一同位素质量: 444.18714915
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)C(=O)CCCc1sccc1
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C27H28N2O2S/c1-18-17-19(12-13-24(18)31-2)27-26-22(21-9-3-4-10-23(21)28-26)14-15-29(27)25(30)11-5-7-20-8-6-16-32-20/h3-4,6,8-10,12-13,16-17,27-28H,5,7,11,14-15H2,1-2H3
• InChIKey: XQQJQMNNKGKVIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180309
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.976537
• LogD (pH = 7.4): 5.976537
• Log P: 5.976537
• 摩尔折射率: 129.9005 cm^3
• 极化性: 51.034065 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.73
• LOG S: -7.48
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5