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

• ChemBase编号: 682006
• 分子式: C25H28F3N3O3
• 平均质量: 475.5033296
• 单一同位素质量: 475.20827643
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)Cc2c(c(CNC(=O)C3CCOCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(C1CCOCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H28F3N3O3/c1-16-22(14-30-24(33)18-6-9-34-10-7-18)21-5-8-31(15-19(21)13-29-16)23(32)12-17-3-2-4-20(11-17)25(26,27)28/h2-4,11,13,18H,5-10,12,14-15H2,1H3,(H,30,33)
• InChIKey: SHKLTUBHXDILLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.002095
• LogD (pH = 7.4): 2.1702585
• Log P: 2.1729324
• 摩尔折射率: 121.9796 cm^3
• 极化性: 45.597584 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.49
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5