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

• ChemBase编号: 712786
• 分子式: C27H32FN3O4
• 平均质量: 481.5590832
• 单一同位素质量: 481.23768474
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: Fc1cccc(c1)Cc1c(c(=O)cc(n1CCCN1CCOCC1)C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C27H32FN3O4/c1-20-16-25(32)26(27(33)29(2)19-23-8-4-13-35-23)24(18-21-6-3-7-22(28)17-21)31(20)10-5-9-30-11-14-34-15-12-30/h3-4,6-8,13,16-17H,5,9-12,14-15,18-19H2,1-2H3
• InChIKey: VQKWGSBYQQHUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N,6-dimethyl-1-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N,6-dimethyl-1-[3-(morpholin-4-yl)propyl]-4-oxopyridine-3-carboxamide
• 别名: 2-(3-fluorobenzyl)-N-(2-furylmethyl)-N,6-dimethyl-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): 1.6448925
• LogD (pH = 7.4): 2.6748137
• Log P: 2.7324495
• 摩尔折射率: 136.0371 cm^3
• 极化性: 50.462914 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.98
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 9