6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 359919
• 分子式: C28H33FN4O3
• 平均质量: 492.5850232
• 单一同位素质量: 492.25366916
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(onc1CC)C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C28H33FN4O3/c1-3-24-26(19(2)36-30-24)28(35)32-13-10-25-21(18-32)17-23(20-8-7-9-22(29)16-20)27(34)33(25)15-14-31-11-5-4-6-12-31/h7-9,16-17H,3-6,10-15,18H2,1-2H3
• InChIKey: HWWPKFSDYVCINW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-(3-fluorophenyl)-1-[2-(1-piperidinyl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14250632
• LogD (pH = 7.4): 1.9164697
• Log P: 2.8024561
• 摩尔折射率: 140.2738 cm^3
• 极化性: 51.54755 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.52
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5