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

• ChemBase编号: 325754
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(CN(C(=O)CCCn2c(ncc2)C)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCCn1ccnc1C)C
• InChI: InChI=1S/C20H28N4O/c1-16-21-10-12-24(16)11-6-9-20(25)23(3)15-19-13-17-7-4-5-8-18(17)14-22(19)2/h4-5,7-8,10,12,19H,6,9,11,13-15H2,1-3H3
• InChIKey: STIVTTABGLVCBI-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-(2-methyl-1H-imidazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide
• 别名: N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6572518
• LogD (pH = 7.4): 0.8535323
• Log P: 1.6883565
• 摩尔折射率: 101.1163 cm^3
• 极化性: 38.920982 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6