N-({7-[3-(2-fluorophenyl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide

• ChemBase编号: 334715
• 分子式: C26H28FN3O3S
• 平均质量: 481.5822232
• 单一同位素质量: 481.18354099
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3cc(c4c(F)cccc4)ccc3)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)c1ccccc1F
• InChI: InChI=1S/C26H28FN3O3S/c1-3-13-34(32,33)29-16-24-18(2)28-15-21-17-30(12-11-22(21)24)26(31)20-8-6-7-19(14-20)23-9-4-5-10-25(23)27/h4-10,14-15,29H,3,11-13,16-17H2,1-2H3
• InChIKey: SAMANPIVQARYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(2-fluorophenyl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• IUPAC传统名: N-({7-[3-(2-fluorophenyl)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• 别名: N-({7-[(2'-fluoro-3-biphenylyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.539859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0411077
• LogD (pH = 7.4): 3.2074683
• Log P: 3.2103984
• 摩尔折射率: 131.5538 cm^3
• 极化性: 51.680424 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.61
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4