2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 840008
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C18H19N3O4S/c1-20(10-15-19-7-9-26-15)16(22)11-21-8-6-12-13(18(21)23)4-5-14(24-2)17(12)25-3/h4-9H,10-11H2,1-3H3
• InChIKey: ZXCQMEMTMSKJNE-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-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.257103
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8071947
• LogD (pH = 7.4): 0.807386
• Log P: 0.8073884
• 摩尔折射率: 98.1071 cm^3
• 极化性: 37.003075 Å^3
• 极化表面积: 71.97 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: 2.49
• LOG S: -4.05
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6