2-(2-methylphenyl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 689492
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: N1(c2c(CNC(=O)Cc3c(C)cccc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(Cc1ccccc1C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H25N3O/c1-18-7-2-3-9-20(18)15-23(28)26-16-21-11-6-13-25-24(21)27-14-12-19-8-4-5-10-22(19)17-27/h2-11,13H,12,14-17H2,1H3,(H,26,28)
• InChIKey: RDVGQMWQRUVZHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(2-methylphenyl)acetamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.53648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8526032
• LogD (pH = 7.4): 4.493072
• Log P: 4.5148125
• 摩尔折射率: 114.2457 cm^3
• 极化性: 42.988438 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.83
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5