4-(3-hydroxy-3-methylbutyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzamide

• ChemBase编号: 753296
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N2O2/c1-23(2,27)13-11-18-7-9-20(10-8-18)22(26)24-14-16-25-15-12-19-5-3-4-6-21(19)17-25/h3-10,27H,11-17H2,1-2H3,(H,24,26)
• InChIKey: DGYOPNYXEULHRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.971864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.411102
• LogD (pH = 7.4): 3.0839617
• Log P: 3.4936001
• 摩尔折射率: 111.2033 cm^3
• 极化性: 42.440224 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.34
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7