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

• ChemBase编号: 507437
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(N2CCN(C(=O)c3occc3)CCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c18-17(19,20)6-4-13-5-7-21-16(22-13)24-9-2-8-23(10-11-24)15(25)14-3-1-12-26-14/h1,3,5,7,12H,2,4,6,8-11H2
• InChIKey: OOUCVAAGTFJZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepane
• 别名: 1-(2-furoyl)-4-[4-(3,3,3-trifluoropropyl)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): 2.3416514
• LogD (pH = 7.4): 2.3514695
• Log P: 2.3515964
• 摩尔折射率: 89.9477 cm^3
• 极化性: 32.332508 Å^3
• 极化表面积: 62.47 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: 2.47
• LOG S: -4.0
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4