1-[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 329430
• 分子式: C25H23N3O2S
• 平均质量: 429.53402
• 单一同位素质量: 429.15109799
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)C(=O)CSc1ccncc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C25H23N3O2S/c1-30-18-6-4-5-17(15-18)25-24-21(20-7-2-3-8-22(20)27-24)11-14-28(25)23(29)16-31-19-9-12-26-13-10-19/h2-10,12-13,15,25,27H,11,14,16H2,1H3
• InChIKey: DMBCAUZZGJKNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 1-(3-methoxyphenyl)-2-[(4-pyridinylthio)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.498606
• LogD (pH = 7.4): 3.5990543
• Log P: 3.600543
• 摩尔折射率: 124.14 cm^3
• 极化性: 49.08815 Å^3
• 极化表面积: 58.22 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: 3.41
• LOG S: -5.5
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4