1-(oxan-4-ylmethyl)-4-[2-(pyridin-2-ylsulfanyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 859139
• 分子式: C24H30N4O4S
• 平均质量: 470.5844
• 单一同位素质量: 470.19877646
• SMILES: N1(C(=O)CN(C(=O)CSc2ncccc2)CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1)CSc1ccccn1
• InChI: InChI=1S/C24H30N4O4S/c29-23-16-28(24(30)18-33-22-5-1-2-9-26-22)15-21(32-17-20-4-3-8-25-12-20)14-27(23)13-19-6-10-31-11-7-19/h1-5,8-9,12,19,21H,6-7,10-11,13-18H2
• InChIKey: GQGQTCGKIORACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-4-[2-(pyridin-2-ylsulfanyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-4-[2-(pyridin-2-ylsulfanyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 6-(3-pyridinylmethoxy)-4-[(2-pyridinylthio)acetyl]-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.58503
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.61055917
• LogD (pH = 7.4): 0.67269266
• Log P: 0.67355394
• 摩尔折射率: 127.0154 cm^3
• 极化性: 49.334843 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -1.95
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8