5-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 226746
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cc(=O)c(cn1C)OC
• InChI: InChI=1S/C21H26N2O5/c1-23-13-19(27-3)18(24)12-17(23)20(25)22-14-21(8-10-28-11-9-21)15-4-6-16(26-2)7-5-15/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,25)
• InChIKey: YMVBRYYTYZMYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-4-oxopyridine-2-carboxamide

登记号

• PubChem SID: 164282656
• PubChem CID: 71753899

理论计算性质

• Acid pKa: 15.116022
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3430113
• LogD (pH = 7.4): 1.3430821
• Log P: 1.343083
• 摩尔折射率: 107.9037 cm^3
• 极化性: 40.51147 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds