1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 324138
• 分子式: C21H23N5O3S3
• 平均质量: 489.63402
• 单一同位素质量: 489.09630262
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(=O)N(Cc2nc(sc2)C)CC(C1)OCc1ncccc1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CC(OCc2ccccn2)CN(C(=O)C1)Cc1csc(n1)C
• InChI: InChI=1S/C21H23N5O3S3/c1-14-23-16(12-31-14)7-25-8-17(29-11-15-5-3-4-6-22-15)9-26(10-19(25)27)20(28)18-13-32-21(24-18)30-2/h3-6,12-13,17H,7-11H2,1-2H3
• InChIKey: DLSDPNNRRCGOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.370388
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7549623
• LogD (pH = 7.4): 1.7639672
• Log P: 1.764083
• 摩尔折射率: 124.1163 cm^3
• 极化性: 47.87093 Å^3
• 极化表面积: 88.52 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: 0
• Log P: 2.21
• LOG S: -4.14
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 6