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

• ChemBase编号: 533994
• 分子式: C26H23ClN4O3S
• 平均质量: 507.00382
• 单一同位素质量: 506.1179393
• SMILES: n1(c(nnc1CNC(=O)C1Oc2c(OC1)cccc2)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C26H23ClN4O3S/c27-20-11-5-4-10-19(20)17-35-26-30-29-24(31(26)15-18-8-2-1-3-9-18)14-28-25(32)23-16-33-21-12-6-7-13-22(21)34-23/h1-13,23H,14-17H2,(H,28,32)
• InChIKey: CWISJAPWACNPDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-({4-benzyl-5-[(2-chlorobenzyl)thio]-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: 11.753262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7970996
• LogD (pH = 7.4): 4.7971077
• Log P: 4.7971253
• 摩尔折射率: 137.8829 cm^3
• 极化性: 52.79554 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.65
• LOG S: -6.23
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8