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

• ChemBase编号: 323026
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: N1(C(=O)CN(C(=O)CSc2ncccc2)CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CC(OCC2CC2)CN(C(=O)C1)Cc1cccnc1)CSc1ccccn1
• InChI: InChI=1S/C22H26N4O3S/c27-21-14-26(22(28)16-30-20-5-1-2-9-24-20)13-19(29-15-17-6-7-17)12-25(21)11-18-4-3-8-23-10-18/h1-5,8-10,17,19H,6-7,11-16H2
• InChIKey: PWBOXENZEUSTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-[2-(pyridin-2-ylsulfanyl)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-[2-(pyridin-2-ylsulfanyl)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-1-(3-pyridinylmethyl)-4-[(2-pyridinylthio)acetyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.546566
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95722485
• LogD (pH = 7.4): 1.0312988
• Log P: 1.0323443
• 摩尔折射率: 115.6639 cm^3
• 极化性: 44.950558 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.15
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8