2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 439156
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nc(nn1C)C)Cn1c(=O)c2c(cc1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1nc(nn1C)C
• InChI: InChI=1S/C16H18N4O3/c1-10-17-14(19(2)18-10)9-20-8-7-11-12(16(20)21)5-6-13(22-3)15(11)23-4/h5-8H,9H2,1-4H3
• InChIKey: JHMYEBXSOGZILB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[(dimethyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.448683
• LogD (pH = 7.4): 1.4490736
• Log P: 1.4490786
• 摩尔折射率: 97.9004 cm^3
• 极化性: 31.907436 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.83
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4