2-fluoro-N-({3-methyl-7-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzamide

• ChemBase编号: 388406
• 分子式: C27H26FN5O3
• 平均质量: 487.5254432
• 单一同位素质量: 487.20196794
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C27H26FN5O3/c1-17-21(15-30-26(35)20-6-2-3-7-22(20)28)19-10-12-32(16-18(19)14-29-17)25(34)11-13-33-24-9-5-4-8-23(24)31-27(33)36/h2-9,14H,10-13,15-16H2,1H3,(H,30,35)(H,31,36)
• InChIKey: YACQMAFTGMFVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({3-methyl-7-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzamide
• IUPAC传统名: 2-fluoro-N-({3-methyl-7-[3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)benzamide
• 别名: 2-fluoro-N-({3-methyl-7-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.723397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9945457
• LogD (pH = 7.4): 2.16269
• Log P: 2.165365
• 摩尔折射率: 134.6712 cm^3
• 极化性: 49.707035 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -6.43
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6