N-{[7-(2,3-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-2-yl)acetamide

• ChemBase编号: 485378
• 分子式: C23H21F2N3O2S
• 平均质量: 441.4935464
• 单一同位素质量: 441.13225437
• SMILES: C(=O)(c1c(c(F)ccc1)F)N1Cc2c(c(CNC(=O)Cc3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C23H21F2N3O2S/c1-14-19(12-27-21(29)10-16-4-3-9-31-16)17-7-8-28(13-15(17)11-26-14)23(30)18-5-2-6-20(24)22(18)25/h2-6,9,11H,7-8,10,12-13H2,1H3,(H,27,29)
• InChIKey: SUBYFUGUOUKOOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-{[7-(2,3-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-2-yl)acetamide
• 别名: N-{[7-(2,3-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.469118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7557244
• LogD (pH = 7.4): 2.9238644
• Log P: 2.9265378
• 摩尔折射率: 115.2484 cm^3
• 极化性: 42.80304 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -6.16
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5