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

• ChemBase编号: 445785
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C(=O)(NC(CN1Cc2c(CC1)cccc2)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)CCC(O)(C)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H32N2O2/c1-18(16-26-14-12-20-8-4-5-9-22(20)17-26)25-23(27)21-10-6-7-19(15-21)11-13-24(2,3)28/h4-10,15,18,28H,11-14,16-17H2,1-3H3,(H,25,27)
• InChIKey: PCTCNWQKBBMJTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.93854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.534867
• LogD (pH = 7.4): 3.2857728
• Log P: 3.910175
• 摩尔折射率: 115.6221 cm^3
• 极化性: 44.284912 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: 3.24
• LOG S: -4.74
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7