N-methyl-N-[2-(oxan-2-yl)ethyl]-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamide

• ChemBase编号: 417694
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N(CCC1OCCCC1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C19H24N2O3/c1-20(11-10-16-7-4-5-13-24-16)18(22)14-21-12-9-15-6-2-3-8-17(15)19(21)23/h2-3,6,8-9,12,16H,4-5,7,10-11,13-14H2,1H3
• InChIKey: PIHOPQXNCDELDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-2-yl)ethyl]-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(oxan-2-yl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide
• 别名: N-methyl-2-(1-oxoisoquinolin-2(1H)-yl)-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.327206
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.589416
• LogD (pH = 7.4): 1.589416
• Log P: 1.589416
• 摩尔折射率: 93.7538 cm^3
• 极化性: 35.53539 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.05
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5