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

• ChemBase编号: 856657
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(CN(C(=O)CCOCC)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CCOCCC(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C17H26N2O2/c1-4-21-10-9-17(20)19(3)13-16-11-14-7-5-6-8-15(14)12-18(16)2/h5-8,16H,4,9-13H2,1-3H3
• InChIKey: WALOJDACKMPKHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6531622
• LogD (pH = 7.4): 1.0897791
• Log P: 1.6795362
• 摩尔折射率: 85.7722 cm^3
• 极化性: 33.279613 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: 1.69
• LOG S: -2.76
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6