4-cyclopropanecarbonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 691575
• 分子式: C17H19F4N3O2
• 平均质量: 373.3452728
• 单一同位素质量: 373.14133974
• SMILES: C(=O)(N1CCN(C(=O)C2CC2)CCC1)Nc1cc(c(C(F)(F)F)cc1)F
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CC1)Nc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C17H19F4N3O2/c18-14-10-12(4-5-13(14)17(19,20)21)22-16(26)24-7-1-6-23(8-9-24)15(25)11-2-3-11/h4-5,10-11H,1-3,6-9H2,(H,22,26)
• InChIKey: ZYNQUIBCLMSSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropanecarbonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-cyclopropanecarbonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-(cyclopropylcarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.830375
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2590828
• LogD (pH = 7.4): 2.2590816
• Log P: 2.259083
• 摩尔折射率: 88.1671 cm^3
• 极化性: 31.831753 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.96
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3