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

• ChemBase编号: 559539
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(c1cc(c(cc1)O)C)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O2/c1-14-12-16(6-7-18(14)22)19(23)20-9-11-21-10-8-15-4-2-3-5-17(15)13-21/h2-7,12,22H,8-11,13H2,1H3,(H,20,23)
• InChIKey: PEEUZTUSBSQHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-methyl-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-hydroxy-3-methylbenzamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-4-hydroxy-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.868459
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.95536613
• LogD (pH = 7.4): 2.6143034
• Log P: 2.8382444
• 摩尔折射率: 92.9965 cm^3
• 极化性: 35.049576 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.13
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4