1-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 417607
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: C1(=O)NC(C(=O)NCc2c3c(sc2)CCCC3)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H20N2O2S/c22-18-15-7-2-1-5-12(15)9-16(21-18)19(23)20-10-13-11-24-17-8-4-3-6-14(13)17/h1-2,5,7,11,16H,3-4,6,8-10H2,(H,20,23)(H,21,22)
• InChIKey: WIZWQOCFENVKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 1-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: 1-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.611538
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2837324
• LogD (pH = 7.4): 3.2837324
• Log P: 3.2837324
• 摩尔折射率: 95.0302 cm^3
• 极化性: 35.729877 Å^3
• 极化表面积: 58.2 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: 2.45
• LOG S: -3.77
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3