N-cyclohexyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)butanamide

• ChemBase编号: 464399
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(C(C(=O)NC2CCCCC2)CC)Cc2c(CC1)cccc2
• Canonical SMILES: CCC(N1CCc2c(C1)cccc2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C19H28N2O/c1-2-18(19(22)20-17-10-4-3-5-11-17)21-13-12-15-8-6-7-9-16(15)14-21/h6-9,17-18H,2-5,10-14H2,1H3,(H,20,22)
• InChIKey: RQVMFIHAQZRGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)butanamide
• IUPAC传统名: N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanamide
• 别名: N-cyclohexyl-2-(3,4-dihydroisoquinolin-2(1H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.776479
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6270453
• LogD (pH = 7.4): 3.3105154
• Log P: 3.739805
• 摩尔折射率: 90.7459 cm^3
• 极化性: 35.48104 Å^3
• 极化表面积: 32.34 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: 4.18
• LOG S: -4.96
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4