2-(2,4-difluorophenoxy)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 864325
• 分子式: C18H24F2N2O4
• 平均质量: 370.3909664
• 单一同位素质量: 370.1704137
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H24F2N2O4/c19-14-3-4-16(15(20)9-14)26-10-17(23)22-7-8-25-13-18(24,12-22)11-21-5-1-2-6-21/h3-4,9,24H,1-2,5-8,10-13H2
• InChIKey: SOQCSLMPUSXPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-[(2,4-difluorophenoxy)acetyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5244486
• LogD (pH = 7.4): -0.9748352
• Log P: 0.71874654
• 摩尔折射率: 91.1409 cm^3
• 极化性: 35.178055 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.43
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5