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

• ChemBase编号: 687188
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(CN(C(=O)COc2c(OC)cccc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: COc1ccccc1OCC(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C21H26N2O3/c1-22-13-17-9-5-4-8-16(17)12-18(22)14-23(2)21(24)15-26-20-11-7-6-10-19(20)25-3/h4-11,18H,12-15H2,1-3H3
• InChIKey: GXAUGYIVUHASEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.598919
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40557232
• LogD (pH = 7.4): 2.1201165
• Log P: 2.6190693
• 摩尔折射率: 102.2961 cm^3
• 极化性: 39.852665 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.77
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6