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

• ChemBase编号: 372919
• 分子式: C20H24FN3O3S
• 平均质量: 405.4862632
• 单一同位素质量: 405.15224086
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3ccc(cc3)F)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O3S/c1-3-10-28(26,27)23-12-19-14(2)22-11-16-13-24(9-8-18(16)19)20(25)15-4-6-17(21)7-5-15/h4-7,11,23H,3,8-10,12-13H2,1-2H3
• InChIKey: OTXQGUTWEHAKDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-fluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• IUPAC传统名: N-{[7-(4-fluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• 别名: N-{[7-(4-fluorobenzoyl)-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): 1.3938823
• LogD (pH = 7.4): 1.5602429
• Log P: 1.5631729
• 摩尔折射率: 106.4176 cm^3
• 极化性: 40.79754 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.74
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3