4-(oxolane-2-carbonyl)-N-(2,4,5-trifluorophenyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 793342
• 分子式: C17H20F3N3O3
• 平均质量: 371.3542096
• 单一同位素质量: 371.14567618
• SMILES: C(=O)(Nc1cc(c(cc1F)F)F)N1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCCO1)Nc1cc(F)c(cc1F)F
• InChI: InChI=1S/C17H20F3N3O3/c18-11-9-13(20)14(10-12(11)19)21-17(25)23-5-2-4-22(6-7-23)16(24)15-3-1-8-26-15/h9-10,15H,1-8H2,(H,21,25)
• InChIKey: XBRHPIVNQPNFPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxolane-2-carbonyl)-N-(2,4,5-trifluorophenyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(oxolane-2-carbonyl)-N-(2,4,5-trifluorophenyl)-1,4-diazepane-1-carboxamide
• 别名: 4-(tetrahydrofuran-2-ylcarbonyl)-N-(2,4,5-trifluorophenyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.300115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3304738
• LogD (pH = 7.4): 1.3304225
• Log P: 1.3304745
• 摩尔折射率: 88.9667 cm^3
• 极化性: 32.683033 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2