2-(2H-1,3-benzodioxol-5-yloxy)-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 365764
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)C(Oc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(C(=O)N(Cc1cccc2c1cccn2)C)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N2O4/c1-14(27-16-8-9-19-20(11-16)26-13-25-19)21(24)23(2)12-15-5-3-7-18-17(15)6-4-10-22-18/h3-11,14H,12-13H2,1-2H3
• InChIKey: CGVAEWMBXSVGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: 2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 17.279753
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9900079
• LogD (pH = 7.4): 3.00786
• Log P: 3.0080929
• 摩尔折射率: 99.0161 cm^3
• 极化性: 40.086136 Å^3
• 极化表面积: 60.89 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: 2.51
• LOG S: -4.0
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5