6,7-dimethoxy-2-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 720288
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H19N5O3/c1-26-16-9-12-7-8-24(11-13(12)10-17(16)27-2)19(25)15-6-4-3-5-14(15)18-20-22-23-21-18/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21,22,23)
• InChIKey: VPXZZRBYBHIWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[2-(1H-tetrazol-5-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 4.1331573
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8113209
• LogD (pH = 7.4): 0.39834324
• Log P: 2.0008173
• 摩尔折射率: 113.1406 cm^3
• 极化性: 37.939632 Å^3
• 极化表面积: 93.23 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: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.66
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 4