4-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,4-oxazepane

• ChemBase编号: 613945
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3CCCOCC3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)N1CCOCCC1
• InChI: InChI=1S/C18H26N2O5S/c1-26(22,23)20-9-6-16(7-10-20)25-17-5-2-4-15(14-17)18(21)19-8-3-12-24-13-11-19/h2,4-5,14,16H,3,6-13H2,1H3
• InChIKey: BSHSLZPOMKXDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,4-oxazepane
• IUPAC传统名: 4-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,4-oxazepane
• 别名: 4-(3-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzoyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29623458
• LogD (pH = 7.4): -0.29623446
• Log P: -0.29623446
• 摩尔折射率: 98.6562 cm^3
• 极化性: 38.708607 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.61
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3