4-(2-methylpyridin-4-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 851944
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: C(=O)(Nc1c(C(F)(F)F)cccc1)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O/c1-14-13-15(7-8-23-14)25-9-4-10-26(12-11-25)18(27)24-17-6-3-2-5-16(17)19(20,21)22/h2-3,5-8,13H,4,9-12H2,1H3,(H,24,27)
• InChIKey: RJJOKANKUUGOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpyridin-4-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(2-methylpyridin-4-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-(2-methylpyridin-4-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.148445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4665719
• LogD (pH = 7.4): 1.6615133
• Log P: 2.9145086
• 摩尔折射率: 99.2134 cm^3
• 极化性: 35.640526 Å^3
• 极化表面积: 48.47 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: 2
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.71
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3