5,6-dimethoxy-2-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 318324
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(=O)c2c(ccn1CCn1c(nnc1)C)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CCn1cnnc1C
• InChI: InChI=1S/C16H18N4O3/c1-11-18-17-10-20(11)9-8-19-7-6-12-13(16(19)21)4-5-14(22-2)15(12)23-3/h4-7,10H,8-9H2,1-3H3
• InChIKey: NBTXQHXKIOIYAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.300952
• LogD (pH = 7.4): 0.30208874
• Log P: 0.30210325
• 摩尔折射率: 87.8563 cm^3
• 极化性: 31.99694 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.71
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 5