7-methoxy-1-methyl-2-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 397784
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)C(c2c(CC1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(C)N(CC2)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H20N4O2/c1-14-19-11-18(26-2)7-6-15(19)8-9-24(14)20(25)16-4-3-5-17(10-16)23-12-21-22-13-23/h3-7,10-14H,8-9H2,1-2H3
• InChIKey: TULBWQZVILDWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-1-methyl-2-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 7-methoxy-1-methyl-2-[3-(1,2,4-triazol-4-yl)benzoyl]-3,4-dihydro-1H-isoquinoline
• 别名: 7-methoxy-1-methyl-2-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0970807
• LogD (pH = 7.4): 2.0972147
• Log P: 2.0972164
• 摩尔折射率: 111.8986 cm^3
• 极化性: 38.10659 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.31
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3