N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 493855
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H18N2O3S/c21-11-12(8-13-4-3-7-24-13)9-19-18(23)16-10-20-17(22)15-6-2-1-5-14(15)16/h1-7,10,12,21H,8-9,11H2,(H,19,23)(H,20,22)
• InChIKey: MHVQYEWSVOWIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.589105
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5724849
• LogD (pH = 7.4): 1.5724608
• Log P: 1.5724857
• 摩尔折射率: 93.4679 cm^3
• 极化性: 35.242012 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.27
• LOG S: -2.78
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6