1-cyclohexyl-4-[2-(methylsulfanyl)pyridine-3-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 522438
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: N1(C(=O)c2c(nccc2)SC)CC(=O)N(CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C24H30N4O3S/c1-32-23-21(8-5-11-26-23)24(30)27-14-20(31-17-18-9-12-25-13-10-18)15-28(22(29)16-27)19-6-3-2-4-7-19/h5,8-13,19-20H,2-4,6-7,14-17H2,1H3
• InChIKey: YVHJEAIAVHVAAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402029
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4372702
• LogD (pH = 7.4): 2.5404367
• Log P: 2.5419712
• 摩尔折射率: 125.7601 cm^3
• 极化性: 48.41397 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.74
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5