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

• ChemBase编号: 344239
• 分子式: C24H21ClFN3O3S
• 平均质量: 485.9582432
• 单一同位素质量: 485.09761845
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCc1c2c(CN(C(=O)c3c(F)cccc3Cl)CC2)cnc1C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCc1c(C)ncc2c1CCN(C2)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C24H21ClFN3O3S/c1-13-18(10-28-23(31)15-8-21(14(2)30)33-12-15)17-6-7-29(11-16(17)9-27-13)24(32)22-19(25)4-3-5-20(22)26/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,28,31)
• InChIKey: GBTCDUAEBZDFJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.808078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7945676
• LogD (pH = 7.4): 2.9626896
• Log P: 2.9653625
• 摩尔折射率: 126.1882 cm^3
• 极化性: 46.76563 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -6.5
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5