N-{[7-(2-chloro-4-fluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 318516
• 分子式: C25H21ClFN5O2
• 平均质量: 477.9179432
• 单一同位素质量: 477.13678084
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1Cc2c(c(CNC(=O)c3cc4nc[nH]c4cc3)c(nc2)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C25H21ClFN5O2/c1-14-20(11-29-24(33)15-2-5-22-23(8-15)31-13-30-22)18-6-7-32(12-16(18)10-28-14)25(34)19-4-3-17(27)9-21(19)26/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,29,33)(H,30,31)
• InChIKey: UONAWLOZGSFUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-chloro-4-fluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[7-(2-chloro-4-fluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{[7-(2-chloro-4-fluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.757364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.512723
• LogD (pH = 7.4): 2.7769818
• Log P: 2.781092
• 摩尔折射率: 127.806 cm^3
• 极化性: 48.5615 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.67
• LOG S: -6.95
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4