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

• ChemBase编号: 655526
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C(c2c(CC1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(C)N(CC2)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C20H20N4O2/c1-13-18-11-15(26-2)8-7-14(18)9-10-24(13)20(25)17-6-4-3-5-16(17)19-21-12-22-23-19/h3-8,11-13H,9-10H2,1-2H3,(H,21,22,23)
• InChIKey: QDQUSAFXZZXAMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.82228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1837888
• LogD (pH = 7.4): 3.1682122
• Log P: 3.1840308
• 摩尔折射率: 112.0066 cm^3
• 极化性: 38.10644 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.67
• LOG S: -3.17
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3