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

• ChemBase编号: 681982
• 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)CCOc2ccccc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C21H26N2O2/c1-22-15-18-9-7-6-8-17(18)14-19(22)16-23(2)21(24)12-13-25-20-10-4-3-5-11-20/h3-11,19H,12-16H2,1-2H3
• InChIKey: QFFSVSDZGGZFJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68105495
• LogD (pH = 7.4): 2.4239962
• Log P: 3.0137534
• 摩尔折射率: 100.5323 cm^3
• 极化性: 39.189762 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: 3.07
• LOG S: -4.29
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6