2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide

• ChemBase编号: 505328
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N(Cc1noc(c1)C)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N(Cc1noc(c1)C)C
• InChI: InChI=1S/C19H21N3O5/c1-12-9-13(20-27-12)10-21(2)17(23)11-22-8-7-14-15(19(22)24)5-6-16(25-3)18(14)26-4/h5-9H,10-11H2,1-4H3
• InChIKey: DFJTVUQODBJMQC-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-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide
• 别名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)-N-methyl-N-[(5-methylisoxazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.264727
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7210065
• LogD (pH = 7.4): 0.7210078
• Log P: 0.7210078
• 摩尔折射率: 99.6412 cm^3
• 极化性: 36.97423 Å^3
• 极化表面积: 85.11 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: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.07
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6