2-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 602733
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C18H18N2O2S/c19-18(22)17-9-14-5-1-2-6-15(14)10-20(17)11-16-8-13(12-23-16)4-3-7-21/h1-2,5-6,8,12,17,21H,7,9-11H2,(H2,19,22)
• InChIKey: JBSDNSDEEPRNMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.076122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0730076
• LogD (pH = 7.4): 2.1208546
• Log P: 2.1813767
• 摩尔折射率: 89.5127 cm^3
• 极化性: 34.81596 Å^3
• 极化表面积: 66.56 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: 2
• Log P: 1.54
• LOG S: -2.9
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 5