N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 770664
• 分子式: C23H25FN4O3S
• 平均质量: 456.5330032
• 单一同位素质量: 456.1631399
• SMILES: n1(c(nnc1CNC(=O)C1Oc2c(OC1)cccc2)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C2COc3c(O2)cccc3)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C23H25FN4O3S/c1-15(2)12-28-21(26-27-23(28)32-14-16-7-3-4-8-17(16)24)11-25-22(29)20-13-30-18-9-5-6-10-19(18)31-20/h3-10,15,20H,11-14H2,1-2H3,(H,25,29)
• InChIKey: DNDOAVPVLMPPGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.745092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.855585
• LogD (pH = 7.4): 3.8555949
• Log P: 3.8556128
• 摩尔折射率: 122.4261 cm^3
• 极化性: 46.544277 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.71
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7