1-(furan-3-carbonyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase编号: 462689
• 分子式: C15H15F3N4O2
• 平均质量: 340.3004096
• 单一同位素质量: 340.1147104
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: O=C(c1cocc1)N1CCCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N4O2/c16-15(17,18)12-2-4-19-14(20-12)22-6-1-5-21(7-8-22)13(23)11-3-9-24-10-11/h2-4,9-10H,1,5-8H2
• InChIKey: JJTDJAZGDBIGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC传统名: 1-(furan-3-carbonyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
• 别名: 1-(3-furoyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2281678
• LogD (pH = 7.4): 2.2286515
• Log P: 2.2286577
• 摩尔折射率: 81.0692 cm^3
• 极化性: 28.780891 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.45
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3