6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-6-ol

• ChemBase编号: 338820
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: OC1(COCCN(C1)c1nccc(n1)C(F)(F)F)CN1CCCC1
• InChI: InChI=1S/C15H21F3N4O2/c16-15(17,18)12-3-4-19-13(20-12)22-7-8-24-11-14(23,10-22)9-21-5-1-2-6-21/h3-4,23H,1-2,5-11H2
• InChIKey: NIMWCFNZMOCKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-6-ol
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.2640505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5979168
• LogD (pH = 7.4): -8.6366845E-4
• Log P: 1.5996394
• 摩尔折射率: 83.1853 cm^3
• 极化性: 30.709846 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -1.6
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4