N-[3-(3,4-diethoxyphenyl)propyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 704125
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCCCc1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(CCCNC(=O)c2c(C)cc(n(c2=O)C)C)ccc1OCC
• InChI: InChI=1S/C22H30N2O4/c1-6-27-18-11-10-17(14-19(18)28-7-2)9-8-12-23-21(25)20-15(3)13-16(4)24(5)22(20)26/h10-11,13-14H,6-9,12H2,1-5H3,(H,23,25)
• InChIKey: WGIBSDPCISELEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,4-diethoxyphenyl)propyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(3,4-diethoxyphenyl)propyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[3-(3,4-diethoxyphenyl)propyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 极化性: 42.351883 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.126991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5459247
• LogD (pH = 7.4): 2.545925
• Log P: 2.545925
• 摩尔折射率: 112.2285 cm^3

Provided by Chembridge

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.55