N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 660901
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCOC)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: COCCN(C(=O)c1c[nH]c(=O)c2c1cccc2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H20N2O3S/c1-13-7-8-14(25-13)12-21(9-10-24-2)19(23)17-11-20-18(22)16-6-4-3-5-15(16)17/h3-8,11H,9-10,12H2,1-2H3,(H,20,22)
• InChIKey: DURQQXFWGUCULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.581371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6919656
• LogD (pH = 7.4): 2.6919408
• Log P: 2.6919663
• 摩尔折射率: 98.6529 cm^3
• 极化性: 37.070007 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.0
• LOG S: -3.51
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6