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

• ChemBase编号: 348959
• 分子式: C25H27FN4O3S
• 平均质量: 482.5702832
• 单一同位素质量: 482.17878996
• SMILES: n1(c(nnc1CNC(=O)C1Oc2c(OC1)cccc2)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C25H27FN4O3S/c26-18-10-12-19(13-11-18)30-23(28-29-25(30)34-16-17-6-2-1-3-7-17)14-27-24(31)22-15-32-20-8-4-5-9-21(20)33-22/h4-5,8-13,17,22H,1-3,6-7,14-16H2,(H,27,31)
• InChIKey: NBYSJBQNMPWCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-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: 11.801584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6590633
• LogD (pH = 7.4): 4.6590624
• Log P: 4.659078
• 摩尔折射率: 139.9112 cm^3
• 极化性: 50.23284 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.48
• LOG S: -7.06
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7