2-[(3-fluorophenyl)methyl]-6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 755801
• 分子式: C25H30FN5O4
• 平均质量: 483.5352032
• 单一同位素质量: 483.22818269
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)NCc1nonc1C
• Canonical SMILES: Fc1cccc(c1)Cc1c(C(=O)NCc2nonc2C)c(=O)cc(n1CCCN1CCOCC1)C
• InChI: InChI=1S/C25H30FN5O4/c1-17-13-23(32)24(25(33)27-16-21-18(2)28-35-29-21)22(15-19-5-3-6-20(26)14-19)31(17)8-4-7-30-9-11-34-12-10-30/h3,5-6,13-14H,4,7-12,15-16H2,1-2H3,(H,27,33)
• InChIKey: WIBBSNQUYHCCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-4-oxopyridine-3-carboxamide
• 别名: 2-(3-fluorobenzyl)-6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[3-(4-morpholinyl)propyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.515194
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.16265714
• LogD (pH = 7.4): 1.1925753
• Log P: 1.2502141
• 摩尔折射率: 133.1894 cm^3
• 极化性: 48.691628 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.03
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 9