3-[(2-fluorophenyl)methyl]-1-methyl-6-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 428453
• 分子式: C25H23FN6O2
• 平均质量: 458.4875232
• 单一同位素质量: 458.18665223
• SMILES: c12c(n(c(=O)c(c1)Cc1c(F)cccc1)C)CCN(C(=O)c1ccc(Cn3nnnc3)cc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2C)Cc1ccccc1F)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C25H23FN6O2/c1-30-23-10-11-31(25(34)18-8-6-17(7-9-18)14-32-16-27-28-29-32)15-21(23)13-20(24(30)33)12-19-4-2-3-5-22(19)26/h2-9,13,16H,10-12,14-15H2,1H3
• InChIKey: JYUOTPDEXYKUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methyl]-1-methyl-6-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-[(2-fluorophenyl)methyl]-1-methyl-6-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorobenzyl)-1-methyl-6-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9472067
• LogD (pH = 7.4): 1.947207
• Log P: 1.947207
• 摩尔折射率: 140.9928 cm^3
• 极化性: 46.55038 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.49
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5