N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 818754
• 分子式: C28H28N6O3S
• 平均质量: 528.62532
• 单一同位素质量: 528.19435979
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)NCC2)ccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2cccc(c2)N2CCNC2=O)nnc1SCCc1ccccc1
• InChI: InChI=1S/C28H28N6O3S/c1-37-24-12-6-11-23(18-24)34-25(31-32-28(34)38-16-13-20-7-3-2-4-8-20)19-30-26(35)21-9-5-10-22(17-21)33-15-14-29-27(33)36/h2-12,17-18H,13-16,19H2,1H3,(H,29,36)(H,30,35)
• InChIKey: OYOLRPNBULOBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.409603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.532434
• LogD (pH = 7.4): 3.5324485
• Log P: 3.5324488
• 摩尔折射率: 159.8328 cm^3
• 极化性: 56.718307 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.86
• LOG S: -8.32
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 9