2-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,2-oxazinane

• ChemBase编号: 513407
• 分子式: C17H23ClN2O5S
• 平均质量: 402.89292
• 单一同位素质量: 402.10162053
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3OCCCC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)N1CCCCO1
• InChI: InChI=1S/C17H23ClN2O5S/c1-26(22,23)19-9-6-14(7-10-19)25-16-5-4-13(12-15(16)18)17(21)20-8-2-3-11-24-20/h4-5,12,14H,2-3,6-11H2,1H3
• InChIKey: FWJYQXFLGCKMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,2-oxazinane
• IUPAC传统名: 2-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,2-oxazinane
• 别名: 2-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0232513
• LogD (pH = 7.4): 1.0232513
• Log P: 1.0232513
• 摩尔折射率: 98.4123 cm^3
• 极化性: 38.826996 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: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.28
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3