2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 461094
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N(Cc1nc(no1)C)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C18H20N4O5/c1-11-19-15(27-20-11)9-21(2)16(23)10-22-8-7-12-13(18(22)24)5-6-14(25-3)17(12)26-4/h5-8H,9-10H2,1-4H3
• InChIKey: VPRMBZXNLUQPSJ-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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.243443
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7729992
• LogD (pH = 7.4): 0.7729993
• Log P: 0.7729993
• 摩尔折射率: 98.1392 cm^3
• 极化性: 36.143307 Å^3
• 极化表面积: 98.0 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: 7
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.91
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 6