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

• ChemBase编号: 834028
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: n1(nnnc1C)c1ccc(CC(=O)NC(CN2Cc3c(CC2)cccc3)C)cc1
• Canonical SMILES: CC(NC(=O)Cc1ccc(cc1)n1nnnc1C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N6O/c1-16(14-27-12-11-19-5-3-4-6-20(19)15-27)23-22(29)13-18-7-9-21(10-8-18)28-17(2)24-25-26-28/h3-10,16H,11-15H2,1-2H3,(H,23,29)
• InChIKey: BYDZIWSQLBHUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.458182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14762077
• LogD (pH = 7.4): 1.6228627
• Log P: 2.3877978
• 摩尔折射率: 115.8202 cm^3
• 极化性: 43.670418 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.8
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6