1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[2-(morpholin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 577604
• 分子式: C23H30ClN3O4
• 平均质量: 447.955
• 单一同位素质量: 447.19248414
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)NCCN1CCOCC1
• Canonical SMILES: COCc1c(C(=O)NCCN2CCOCC2)c(=O)cc(n1CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C23H30ClN3O4/c1-17-14-21(28)22(23(29)25-7-9-26-10-12-31-13-11-26)20(16-30-2)27(17)8-6-18-4-3-5-19(24)15-18/h3-5,14-15H,6-13,16H2,1-2H3,(H,25,29)
• InChIKey: WEINHFYJXSBLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[2-(morpholin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[2-(morpholin-4-yl)ethyl]-4-oxopyridine-3-carboxamide
• 别名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[2-(4-morpholinyl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.679982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7734627
• LogD (pH = 7.4): 2.072927
• Log P: 2.0784612
• 摩尔折射率: 124.9034 cm^3
• 极化性: 46.83499 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.06
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8