2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-methyl-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 536718
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N(CC1CCOCC1)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C20H26N2O5/c1-21(12-14-7-10-27-11-8-14)18(23)13-22-9-6-15-16(20(22)24)4-5-17(25-2)19(15)26-3/h4-6,9,14H,7-8,10-13H2,1-3H3
• InChIKey: SBSFWZRUNTVWSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-methyl-N-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)-N-methyl-N-(oxan-4-ylmethyl)acetamide
• 别名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.325365
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7727429
• LogD (pH = 7.4): 0.7727429
• Log P: 0.7727429
• 摩尔折射率: 102.2526 cm^3
• 极化性: 38.76857 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6