N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide

• ChemBase编号: 713363
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H20N2O5/c1-19(10-13-12-24-14-6-3-4-7-15(14)25-13)17(21)11-20-9-5-8-16(23-2)18(20)22/h3-9,13H,10-12H2,1-2H3
• InChIKey: UURKDPFYWJZYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.29864
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5995543
• LogD (pH = 7.4): 0.5995543
• Log P: 0.5995543
• 摩尔折射率: 92.0774 cm^3
• 极化性: 34.99604 Å^3
• 极化表面积: 68.31 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: 0.74
• LOG S: -2.34
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5