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

• ChemBase编号: 754772
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1nn(cn1)CCCC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCCn1cnnn1)C
• InChI: InChI=1S/C17H24N6O/c1-21-11-15-7-4-3-6-14(15)10-16(21)12-22(2)17(24)8-5-9-23-13-18-19-20-23/h3-4,6-7,13,16H,5,8-12H2,1-2H3
• InChIKey: ZCEBOHOHIRVPEX-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]-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)butanamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-4-(1H-tetrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4931473
• LogD (pH = 7.4): 0.2497943
• Log P: 0.8395517
• 摩尔折射率: 106.3007 cm^3
• 极化性: 35.408348 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.87
• LOG S: -2.34
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6