2-(benzyloxy)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

• ChemBase编号: 733664
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(CN(C(=O)COCc2ccccc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)COCc1ccccc1)C
• InChI: InChI=1S/C21H26N2O2/c1-22-13-19-11-7-6-10-18(19)12-20(22)14-23(2)21(24)16-25-15-17-8-4-3-5-9-17/h3-11,20H,12-16H2,1-2H3
• InChIKey: IENPGIQWRWEQFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(benzyloxy)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
• 别名: 2-(benzyloxy)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.824917
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5966915
• LogD (pH = 7.4): 2.3112357
• Log P: 2.8101885
• 摩尔折射率: 100.9368 cm^3
• 极化性: 39.200512 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.4
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6