N-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(4-methylphenyl)propanamide

• ChemBase编号: 630501
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)C)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)C)CCc1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O2/c1-15-3-5-17(6-4-15)7-10-21(25)22-20-9-8-18-11-12-23(16(2)24)14-19(18)13-20/h3-6,8-9,13H,7,10-12,14H2,1-2H3,(H,22,25)
• InChIKey: YUGDNTKCARDGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(4-methylphenyl)propanamide
• 别名: N-(2-acetyl-1,2,3,4-tetrahydro-7-isoquinolinyl)-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.081993
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2114656
• LogD (pH = 7.4): 3.2114656
• Log P: 3.2114656
• 摩尔折射率: 101.4086 cm^3
• 极化性: 38.091667 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.86
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4