5-ethyl-N-[(3-methyl-7-{2-[3-(trifluoromethyl)phenyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 319648
• 分子式: C25H25F3N4O3
• 平均质量: 486.4862096
• 单一同位素质量: 486.18787534
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)Cc3cc(C(F)(F)F)ccc3)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H25F3N4O3/c1-3-19-11-22(31-35-19)24(34)30-13-21-15(2)29-12-17-14-32(8-7-20(17)21)23(33)10-16-5-4-6-18(9-16)25(26,27)28/h4-6,9,11-12H,3,7-8,10,13-14H2,1-2H3,(H,30,34)
• InChIKey: DMKPSMDPWJEHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(3-methyl-7-{2-[3-(trifluoromethyl)phenyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-[(3-methyl-7-{2-[3-(trifluoromethyl)phenyl]acetyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-[(3-methyl-7-{[3-(trifluoromethyl)phenyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.870052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9077628
• LogD (pH = 7.4): 3.0759058
• Log P: 3.0785804
• 摩尔折射率: 124.6431 cm^3
• 极化性: 45.46352 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.48
• LOG S: -7.16
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5