2-(2-methyl-5-oxo-1,4-diazepan-1-yl)-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 654500
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(NC(=O)CN2CCC(=O)NCC2C)c(C(C)C)cccc1C
• Canonical SMILES: O=C1CCN(C(CN1)C)CC(=O)Nc1c(C)cccc1C(C)C
• InChI: InChI=1S/C18H27N3O2/c1-12(2)15-7-5-6-13(3)18(15)20-17(23)11-21-9-8-16(22)19-10-14(21)4/h5-7,12,14H,8-11H2,1-4H3,(H,19,22)(H,20,23)
• InChIKey: UXROWXCELDCGTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-5-oxo-1,4-diazepan-1-yl)-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: N-(2-isopropyl-6-methylphenyl)-2-(2-methyl-5-oxo-1,4-diazepan-1-yl)acetamide
• 别名: N-(2-isopropyl-6-methylphenyl)-2-(2-methyl-5-oxo-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Log P: 2.2376647
• 摩尔折射率: 93.5347 cm^3
• 极化性: 35.47393 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.574375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.020877
• LogD (pH = 7.4): 2.160024

Provided by Chembridge

• Log P: 1.56
• LOG S: -2.84
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2