2-(morpholin-4-ylmethyl)-4-{[4-(trifluoromethyl)phenyl]methyl}-1,4-oxazepane

• ChemBase编号: 717197
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: C(c1ccc(CN2CC(OCCC2)CN2CCOCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CN1CCCOC(C1)CN1CCOCC1)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c19-18(20,21)16-4-2-15(3-5-16)12-23-6-1-9-25-17(14-23)13-22-7-10-24-11-8-22/h2-5,17H,1,6-14H2
• InChIKey: RBFAXSHOCFDIJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-ylmethyl)-4-{[4-(trifluoromethyl)phenyl]methyl}-1,4-oxazepane
• IUPAC传统名: 2-(morpholin-4-ylmethyl)-4-{[4-(trifluoromethyl)phenyl]methyl}-1,4-oxazepane
• 别名: 2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)benzyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5913902
• LogD (pH = 7.4): 1.370392
• Log P: 2.4938614
• 摩尔折射率: 91.2781 cm^3
• 极化性: 34.591175 Å^3
• 极化表面积: 24.94 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: 2.64
• LOG S: -3.06
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5