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

• ChemBase编号: 399160
• 分子式: C24H23ClN4O3S
• 平均质量: 482.98242
• 单一同位素质量: 482.1179393
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C24H23ClN4O3S/c1-31-15-19-11-12-21(32-19)23(30)26-13-22-27-28-24(29(22)14-17-7-3-2-4-8-17)33-16-18-9-5-6-10-20(18)25/h2-12H,13-16H2,1H3,(H,26,30)
• InChIKey: VIGVEPRUDBYBAV-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]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-({4-benzyl-5-[(2-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.698843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.107635
• LogD (pH = 7.4): 4.1076603
• Log P: 4.107661
• 摩尔折射率: 132.1873 cm^3
• 极化性: 49.52866 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -6.37
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 9