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

• ChemBase编号: 696198
• 分子式: C28H38FN3O4
• 平均质量: 499.6174232
• 单一同位素质量: 499.28463493
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: Fc1cccc(c1)Cc1n(CCCN2CCOCC2)c(C)cc(=O)c1C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C28H38FN3O4/c1-20-16-25(33)26(27(34)30-23-8-13-36-28(2,3)19-23)24(18-21-6-4-7-22(29)17-21)32(20)10-5-9-31-11-14-35-15-12-31/h4,6-7,16-17,23H,5,8-15,18-19H2,1-3H3,(H,30,34)
• InChIKey: LTHCSHWWXZCIPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxopyridine-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-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: 14.696492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.294834
• LogD (pH = 7.4): 2.3247557
• Log P: 2.3823915
• 摩尔折射率: 141.6694 cm^3
• 极化性: 53.172604 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.41
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8