4-(2,3-difluoro-4-methoxybenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 774888
• 分子式: C18H24F2N2O4
• 平均质量: 370.3909664
• 单一同位素质量: 370.1704137
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H24F2N2O4/c1-25-14-5-4-13(15(19)16(14)20)17(23)22-8-9-26-12-18(24,11-22)10-21-6-2-3-7-21/h4-5,24H,2-3,6-12H2,1H3
• InChIKey: DXXAFMGKSQWCLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-difluoro-4-methoxybenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2,3-difluoro-4-methoxybenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(2,3-difluoro-4-methoxybenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3145282
• LogD (pH = 7.4): -0.7325733
• Log P: 0.8983462
• 摩尔折射率: 92.3125 cm^3
• 极化性: 34.973175 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.47
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4