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

• ChemBase编号: 338641
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: s1c(C(=O)NCCN2Cc3c(CC2)cccc3)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N2O2S/c23-20(19-8-7-18(25-19)17-6-3-13-24-17)21-10-12-22-11-9-15-4-1-2-5-16(15)14-22/h1-2,4-5,7-8,17H,3,6,9-14H2,(H,21,23)
• InChIKey: GLVGUWQSDSTMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.871667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6442555
• LogD (pH = 7.4): 3.051803
• Log P: 3.2172303
• 摩尔折射率: 101.4267 cm^3
• 极化性: 38.675465 Å^3
• 极化表面积: 41.57 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: 2.34
• LOG S: -3.8
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5