2-(2H-1,3-benzodioxol-5-yloxy)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

• ChemBase编号: 474743
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(CN(C(=O)COc2cc3c(OCO3)cc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H24N2O4/c1-22-11-16-6-4-3-5-15(16)9-17(22)12-23(2)21(24)13-25-18-7-8-19-20(10-18)27-14-26-19/h3-8,10,17H,9,11-14H2,1-2H3
• InChIKey: UYDSGIINKJHLQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.603289
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18647707
• LogD (pH = 7.4): 1.9010212
• Log P: 2.399974
• 摩尔折射率: 101.5998 cm^3
• 极化性: 39.797153 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.9
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5