N-({7-[2-(2,6-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide

• ChemBase编号: 364217
• 分子式: C24H27F2N3O3
• 平均质量: 443.4862864
• 单一同位素质量: 443.20204818
• SMILES: N1(C(=O)Cc2c(F)cccc2F)Cc2c(c(CNC(=O)C3CCOCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(C1CCOCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1c(F)cccc1F
• InChI: InChI=1S/C24H27F2N3O3/c1-15-20(13-28-24(31)16-6-9-32-10-7-16)18-5-8-29(14-17(18)12-27-15)23(30)11-19-21(25)3-2-4-22(19)26/h2-4,12,16H,5-11,13-14H2,1H3,(H,28,31)
• InChIKey: CBHLMKOCKJEPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2,6-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-({7-[2-(2,6-difluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• 别名: N-({7-[(2,6-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4096503
• LogD (pH = 7.4): 1.577814
• Log P: 1.5804877
• 摩尔折射率: 116.4387 cm^3
• 极化性: 43.930298 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.921901

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -4.54
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5