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

• ChemBase编号: 649901
• 分子式: C23H21F2N3O2S
• 平均质量: 441.4935464
• 单一同位素质量: 441.13225437
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C23H21F2N3O2S/c1-14-19(11-27-22(29)8-15-5-7-31-13-15)18-4-6-28(12-17(18)10-26-14)23(30)16-2-3-20(24)21(25)9-16/h2-3,5,7,9-10,13H,4,6,8,11-12H2,1H3,(H,27,29)
• InChIKey: YXURIXBTHDAXFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.733696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6232848
• LogD (pH = 7.4): 2.791425
• Log P: 2.7940984
• 摩尔折射率: 115.4643 cm^3
• 极化性: 42.798866 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: -6.1
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5