1-[(4-methoxyphenyl)methyl]-4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 372889
• 分子式: C24H28N6O4S
• 平均质量: 496.58192
• 单一同位素质量: 496.18927441
• SMILES: n1(c(nnc1)SCC(=O)N1CC(=O)N(CC(C1)OCc1ccncc1)Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)CSc1nncn1C
• InChI: InChI=1S/C24H28N6O4S/c1-28-17-26-27-24(28)35-16-23(32)30-13-21(34-15-19-7-9-25-10-8-19)12-29(22(31)14-30)11-18-3-5-20(33-2)6-4-18/h3-10,17,21H,11-16H2,1-2H3
• InChIKey: WPFMJFVZBIWYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-4-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.539463
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.16623673
• LogD (pH = 7.4): 0.26925573
• Log P: 0.27078825
• 摩尔折射率: 134.1821 cm^3
• 极化性: 50.901527 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.97
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 8