N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 488489
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)cccc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccccc1c1[nH]nnn1)C
• InChI: InChI=1S/C20H22N6O/c1-25-12-15-8-4-3-7-14(15)11-16(25)13-26(2)20(27)18-10-6-5-9-17(18)19-21-23-24-22-19/h3-10,16H,11-13H2,1-2H3,(H,21,22,23,24)
• InChIKey: BLDORJVEPKLVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.1181726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37691766
• LogD (pH = 7.4): 0.5413094
• Log P: 0.39512718
• 摩尔折射率: 117.9035 cm^3
• 极化性: 39.93657 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.87
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4