1-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 420406
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c20-19(21,22)16-6-3-5-15(11-16)12-18(25)24-9-4-10-26-17(14-24)13-23-7-1-2-8-23/h3,5-6,11,17H,1-2,4,7-10,12-14H2
• InChIKey: IRXIFXRBEPQUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: 2-(pyrrolidin-1-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]acetyl}-1,4-oxazepane

理论计算性质

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.33

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5462643
• LogD (pH = 7.4): 1.1687577
• Log P: 2.4549205
• 摩尔折射率: 94.1251 cm^3
• 极化性: 35.444046 Å^3
• 极化表面积: 32.78 Å^2