1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 446903
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(CCC(=O)NCC1C)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C18H24N2O2/c1-14-12-19-17(21)9-11-20(14)13-16-6-4-15(5-7-16)8-10-18(2,3)22/h4-7,14,22H,9,11-13H2,1-3H3,(H,19,21)
• InChIKey: NJLLABBMATZNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.616911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1906974
• LogD (pH = 7.4): 0.5583154
• Log P: 1.6950681
• 摩尔折射率: 86.0582 cm^3
• 极化性: 33.940952 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.55
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4