2-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,2-oxazinane

• ChemBase编号: 361302
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: c1(C(=O)N2OCCCC2)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCCO1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O5/c1-26-17-6-7-19(18(14-17)21(25)23-10-2-3-13-27-23)28-16-8-11-22(12-9-16)20(24)15-4-5-15/h6-7,14-16H,2-5,8-13H2,1H3
• InChIKey: VDNWFBCXZQOVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,2-oxazinane
• IUPAC传统名: 2-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,2-oxazinane
• 别名: 2-(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzoyl)-1,2-oxazinane

理论计算性质

JChem

• Log P: 1.5462928
• 摩尔折射率: 103.8689 cm^3
• 极化性: 40.057728 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5462925
• LogD (pH = 7.4): 1.5462928

Provided by Chembridge

• Log P: 1.3
• LOG S: -2.77
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0