3-(2H-1,3-benzodioxol-5-yl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]propanamide

• ChemBase编号: 327801
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C19H22N2O4/c1-14-4-2-5-19(23)21(14)11-3-10-20-18(22)9-7-15-6-8-16-17(12-15)25-13-24-16/h2,4-6,8,12H,3,7,9-11,13H2,1H3,(H,20,22)
• InChIKey: KYCHHOXZFUVXCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.435761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4265751
• LogD (pH = 7.4): 1.4265752
• Log P: 1.4265752
• 摩尔折射率: 96.1099 cm^3
• 极化性: 36.108284 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.06
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7