2-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 468525
• 分子式: C25H34FN3O4
• 平均质量: 459.5535632
• 单一同位素质量: 459.2533348
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1c(=O)cc(n(c1Cc1cccc(c1)F)CCCN1CCOCC1)C)C
• InChI: InChI=1S/C25H34FN3O4/c1-18(17-32-3)27-25(31)24-22(16-20-6-4-7-21(26)15-20)29(19(2)14-23(24)30)9-5-8-28-10-12-33-13-11-28/h4,6-7,14-15,18H,5,8-13,16-17H2,1-3H3,(H,27,31)
• InChIKey: NNFVHAPCZFMBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxopyridine-3-carboxamide
• 别名: 2-(3-fluorobenzyl)-N-(2-methoxy-1-methylethyl)-6-methyl-1-[3-(4-morpholinyl)propyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.724646
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0060961
• LogD (pH = 7.4): 2.0360174
• Log P: 2.0936532
• 摩尔折射率: 129.5992 cm^3
• 极化性: 48.384026 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.19
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 9