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

• ChemBase编号: 816487
• 分子式: C26H36FN3O4
• 平均质量: 473.5801432
• 单一同位素质量: 473.26898487
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1c(=O)cc(n(c1Cc1cccc(c1)F)CCCN1CCOCC1)C
• InChI: InChI=1S/C26H36FN3O4/c1-3-33-14-5-9-28-26(32)25-23(19-21-7-4-8-22(27)18-21)30(20(2)17-24(25)31)11-6-10-29-12-15-34-16-13-29/h4,7-8,17-18H,3,5-6,9-16,19H2,1-2H3,(H,28,32)
• InChIKey: XULYDCKRHFXYIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.809684
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0062888
• LogD (pH = 7.4): 2.0362103
• Log P: 2.0938458
• 摩尔折射率: 134.7944 cm^3
• 极化性: 50.220455 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.98
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 10