7-methoxy-1-methyl-N-[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 533841
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)Nc2cc(c3nn(nn3)C)ccc2)C(c2c(CC1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(C)N(CC2)C(=O)Nc1cccc(c1)c1nnn(n1)C
• InChI: InChI=1S/C20H22N6O2/c1-13-18-12-17(28-3)8-7-14(18)9-10-26(13)20(27)21-16-6-4-5-15(11-16)19-22-24-25(2)23-19/h4-8,11-13H,9-10H2,1-3H3,(H,21,27)
• InChIKey: JQUOLWUXDLZIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-1-methyl-N-[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-methoxy-1-methyl-N-[3-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-methoxy-1-methyl-N-[3-(2-methyl-2H-tetrazol-5-yl)phenyl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.036253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6911361
• LogD (pH = 7.4): 3.6911352
• Log P: 3.6911361
• 摩尔折射率: 130.7735 cm^3
• 极化性: 40.34116 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3