N-[5-({3-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl}methyl)thiophen-2-yl]acetamide

• ChemBase编号: 456649
• 分子式: C23H23ClFN3O2S
• 平均质量: 459.9640232
• 单一同位素质量: 459.11835389
• SMILES: n1(c2c(cc(c1=O)Cc1c(F)cccc1Cl)CN(Cc1sc(NC(=O)C)cc1)CC2)C
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCc2c(C1)cc(c(=O)n2C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C23H23ClFN3O2S/c1-14(29)26-22-7-6-17(31-22)13-28-9-8-21-16(12-28)10-15(23(30)27(21)2)11-18-19(24)4-3-5-20(18)25/h3-7,10H,8-9,11-13H2,1-2H3,(H,26,29)
• InChIKey: MVIJVMKMMIICCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({3-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl}methyl)thiophen-2-yl]acetamide
• IUPAC传统名: N-[5-({3-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-6-yl}methyl)thiophen-2-yl]acetamide
• 别名: N-(5-{[3-(2-chloro-6-fluorobenzyl)-1-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.175741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7453182
• LogD (pH = 7.4): 3.210365
• Log P: 3.4073048
• 摩尔折射率: 124.2921 cm^3
• 极化性: 46.092857 Å^3
• 极化表面积: 52.65 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: 3.57
• LOG S: -4.82
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5