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

• ChemBase编号: 488103
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCCOCC2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)N1CCOCCC1
• InChI: InChI=1S/C21H28N2O4/c24-20(22-10-1-14-26-15-13-22)17-4-6-18(7-5-17)27-19-8-11-23(12-9-19)21(25)16-2-3-16/h4-7,16,19H,1-3,8-15H2
• InChIKey: XQUYBJXEYTUIPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9885225
• LogD (pH = 7.4): 0.98852295
• Log P: 0.98852295
• 摩尔折射率: 102.4544 cm^3
• 极化性: 39.354324 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.73
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4