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

• ChemBase编号: 501970
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)CC(OCCC1)CN1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C18H24F2N2O3/c19-14-4-5-17(16(20)10-14)25-13-18(23)22-8-3-9-24-15(12-22)11-21-6-1-2-7-21/h4-5,10,15H,1-3,6-9,11-13H2
• InChIKey: GOPHBAGEJIWPED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.556717
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4561448
• LogD (pH = 7.4): 0.25887725
• Log P: 1.5450397
• 摩尔折射率: 89.8244 cm^3
• 极化性: 34.499847 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.55
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5