3-[5-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 674167
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C20H20N2O2S/c1-24-15-4-5-19-17(10-15)18-12-22(7-6-20(18)21-19)11-16-9-14(13-25-16)3-2-8-23/h4-5,9-10,13,21,23H,6-8,11-12H2,1H3
• InChIKey: PYNOKUSMBQLZTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-{5-[(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-3-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.088415
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5292484
• LogD (pH = 7.4): 2.8144736
• Log P: 2.9307702
• 摩尔折射率: 99.3982 cm^3
• 极化性: 39.407227 Å^3
• 极化表面积: 48.49 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: 2
• Log P: 2.5
• LOG S: -2.9
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5