2-(1-benzothiophene-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 667453
• 分子式: C19H16N2O2S
• 平均质量: 336.40754
• 单一同位素质量: 336.09324876
• SMILES: N1(C(=O)c2cc3c(scc3)cc2)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C19H16N2O2S/c20-18(22)16-10-12-3-1-2-4-15(12)11-21(16)19(23)14-5-6-17-13(9-14)7-8-24-17/h1-9,16H,10-11H2,(H2,20,22)
• InChIKey: LXYGQURVXXWRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzothiophene-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-(1-benzothiophene-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-(1-benzothien-5-ylcarbonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.787043
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7946217
• LogD (pH = 7.4): 2.7946217
• Log P: 2.7946217
• 摩尔折射率: 93.8442 cm^3
• 极化性: 36.757565 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.09
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 2