4-acetyl-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 383277
• 分子式: C16H20F3N3O3
• 平均质量: 359.3435096
• 单一同位素质量: 359.14567618
• SMILES: C(=O)(N1CCN(C(=O)C)CCC1)Nc1cc(C(F)(F)F)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N2CCCN(CC2)C(=O)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O3/c1-11(23)21-4-3-5-22(7-6-21)15(24)20-13-8-12(16(17,18)19)9-14(10-13)25-2/h8-10H,3-7H2,1-2H3,(H,20,24)
• InChIKey: IOOGTWVKRMPUOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetyl-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-acetyl-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-acetyl-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.794135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1789136
• LogD (pH = 7.4): 1.178912
• Log P: 1.1789136
• 摩尔折射率: 87.0147 cm^3
• 极化性: 31.63991 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3