2-(morpholin-4-ylmethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-oxazepane

• ChemBase编号: 565598
• 分子式: C17H25F3N4O2
• 平均质量: 374.4012096
• 单一同位素质量: 374.19296072
• SMILES: c1(N2CC(OCCC2)CN2CCOCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCCOC(C1)CN1CCOCC1)(F)F
• InChI: InChI=1S/C17H25F3N4O2/c18-17(19,20)4-2-14-3-5-21-16(22-14)24-6-1-9-26-15(13-24)12-23-7-10-25-11-8-23/h3,5,15H,1-2,4,6-13H2
• InChIKey: CGQNSOVYYYTTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-ylmethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-oxazepane
• IUPAC传统名: 2-(morpholin-4-ylmethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-oxazepane
• 别名: 2-(morpholin-4-ylmethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1443787
• LogD (pH = 7.4): 1.9720776
• Log P: 2.004572
• 摩尔折射率: 92.4033 cm^3
• 极化性: 34.337612 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.28
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5