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

• ChemBase编号: 331235
• 分子式: C23H21ClFN3O2S
• 平均质量: 457.9481432
• 单一同位素质量: 457.10270383
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)Cc2c(c(CNC(=O)Cc3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C23H21ClFN3O2S/c1-14-19(12-27-22(29)10-17-3-2-8-31-17)18-6-7-28(13-16(18)11-26-14)23(30)15-4-5-21(25)20(24)9-15/h2-5,8-9,11H,6-7,10,12-13H2,1H3,(H,27,29)
• InChIKey: SOUGFYXBOIUYED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-chloro-4-fluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-{[7-(3-chloro-4-fluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-2-yl)acetamide
• 别名: N-{[7-(3-chloro-4-fluorobenzoyl)-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: 14.75858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.217067
• LogD (pH = 7.4): 3.3852072
• Log P: 3.3878806
• 摩尔折射率: 119.8368 cm^3
• 极化性: 45.01492 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: 3.21
• LOG S: -6.46
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5