N-[2-(3-chlorothiophene-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase编号: 393516
• 分子式: C19H19ClN2O3S
• 平均质量: 390.88376
• 单一同位素质量: 390.08049116
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)C2OCCC2)c3)c(ccs1)Cl
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C19H19ClN2O3S/c20-15-6-9-26-17(15)19(24)22-7-5-12-3-4-14(10-13(12)11-22)21-18(23)16-2-1-8-25-16/h3-4,6,9-10,16H,1-2,5,7-8,11H2,(H,21,23)
• InChIKey: FIYHNZGXVQMPOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorothiophene-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(3-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-{2-[(3-chloro-2-thienyl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.801266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2338684
• LogD (pH = 7.4): 3.233867
• Log P: 3.2338686
• 摩尔折射率: 103.1494 cm^3
• 极化性: 38.5503 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.28
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3