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

• ChemBase编号: 338844
• 分子式: C23H21ClFN3O2S
• 平均质量: 457.9481432
• 单一同位素质量: 457.10270383
• SMILES: C(=O)(N1Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1)c1c(F)cccc1Cl
• Canonical SMILES: O=C(Cc1ccsc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C23H21ClFN3O2S/c1-14-18(11-27-21(29)9-15-6-8-31-13-15)17-5-7-28(12-16(17)10-26-14)23(30)22-19(24)3-2-4-20(22)25/h2-4,6,8,10,13H,5,7,9,11-12H2,1H3,(H,27,29)
• InChIKey: HXUFZQILJTYPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-chloro-6-fluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[7-(2-chloro-6-fluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-{[7-(2-chloro-6-fluorobenzoyl)-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: 14.283871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0846276
• LogD (pH = 7.4): 3.2527678
• Log P: 3.255441
• 摩尔折射率: 120.0527 cm^3
• 极化性: 45.007328 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: -6.23
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5