4-[3-(difluoromethoxy)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 710451
• 分子式: C18H24F2N2O4
• 平均质量: 370.3909664
• 单一同位素质量: 370.1704137
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CCOCC(C1)(O)CN1CCCC1)F
• InChI: InChI=1S/C18H24F2N2O4/c19-17(20)26-15-5-3-4-14(10-15)16(23)22-8-9-25-13-18(24,12-22)11-21-6-1-2-7-21/h3-5,10,17,24H,1-2,6-9,11-13H2
• InChIKey: FZSOCLKQSGPTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(difluoromethoxy)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[3-(difluoromethoxy)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[3-(difluoromethoxy)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6898417
• LogD (pH = 7.4): -0.12503654
• Log P: 1.5397005
• 摩尔折射率: 91.8886 cm^3
• 极化性: 35.037163 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: 1.37
• LOG S: -3.44
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5