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

• ChemBase编号: 865211
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(C(=O)N(Cc2n(ccn2)C)CCC)C)Cc2c(CC1)cccc2
• Canonical SMILES: CCCN(C(=O)C(N1CCc2c(C1)cccc2)C)Cc1nccn1C
• InChI: InChI=1S/C20H28N4O/c1-4-11-24(15-19-21-10-13-22(19)3)20(25)16(2)23-12-9-17-7-5-6-8-18(17)14-23/h5-8,10,13,16H,4,9,11-12,14-15H2,1-3H3
• InChIKey: VLYPUVHIMOBLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylpropanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24382213
• LogD (pH = 7.4): 2.1651473
• Log P: 2.4238641
• 摩尔折射率: 101.1681 cm^3
• 极化性: 38.839222 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: 2.9
• LOG S: -4.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6