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

• ChemBase编号: 459682
• 分子式: C27H34FN3O3
• 平均质量: 467.5755632
• 单一同位素质量: 467.25842018
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(=O)cc(n(c1Cc1cccc(c1)F)CCCN1CCOCC1)C)CC=C
• InChI: InChI=1S/C27H34FN3O3/c1-4-10-30(11-5-2)27(33)26-24(20-22-8-6-9-23(28)19-22)31(21(3)18-25(26)32)13-7-12-29-14-16-34-17-15-29/h4-6,8-9,18-19H,1-2,7,10-17,20H2,3H3
• InChIKey: TVZYMCOVVDIJBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3226714
• LogD (pH = 7.4): 3.3525937
• Log P: 3.4102294
• 摩尔折射率: 137.359 cm^3
• 极化性: 50.865086 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.66
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 11