4-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 374579
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(C(=O)N2C(COCC)CCC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CCOCC1CCCN1C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C17H20N2O3/c1-2-22-11-12-6-5-9-19(12)17(21)15-10-18-16(20)14-8-4-3-7-13(14)15/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3,(H,18,20)
• InChIKey: BHEOAGFAQQYGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[2-(ethoxymethyl)pyrrolidin-1-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.581679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2311225
• LogD (pH = 7.4): 1.231098
• Log P: 1.2311234
• 摩尔折射率: 84.0539 cm^3
• 极化性: 31.851912 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.08
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4