4-[2-(difluoromethoxy)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 596371
• 分子式: C18H24F2N2O4
• 平均质量: 370.3909664
• 单一同位素质量: 370.1704137
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)COCC1)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCOCC(C1)(O)CN1CCCC1)F
• InChI: InChI=1S/C18H24F2N2O4/c19-17(20)26-15-6-2-1-5-14(15)16(23)22-9-10-25-13-18(24,12-22)11-21-7-3-4-8-21/h1-2,5-6,17,24H,3-4,7-13H2
• InChIKey: FVFHJNMXTSRWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(difluoromethoxy)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(difluoromethoxy)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[2-(difluoromethoxy)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.44
• 极化表面积: 62.24 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.263908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6803675
• LogD (pH = 7.4): -0.1056361
• Log P: 1.5397005
• 摩尔折射率: 91.8886 cm^3
• 极化性: 35.03926 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5