N-ethyl-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxamide

• ChemBase编号: 628814
• 分子式: C16H18N2OS
• 平均质量: 286.39192
• 单一同位素质量: 286.11398421
• SMILES: c1(sc(C(=O)NCC)cc1)c1c2c(CNCC2)ccc1
• Canonical SMILES: CCNC(=O)c1ccc(s1)c1cccc2c1CCNC2
• InChI: InChI=1S/C16H18N2OS/c1-2-18-16(19)15-7-6-14(20-15)13-5-3-4-11-10-17-9-8-12(11)13/h3-7,17H,2,8-10H2,1H3,(H,18,19)
• InChIKey: KRUJOMQWWHHEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxamide
• 别名: N-ethyl-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.495254
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.5945472
• LogD (pH = 7.4): 0.58866924
• Log P: 2.5594203
• 摩尔折射率: 83.1495 cm^3
• 极化性: 32.71318 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.28
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3