2-methyl-1-[(4-phenoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 419073
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(CCC(=O)NCC1C)Cc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C19H22N2O2/c1-15-13-20-19(22)11-12-21(15)14-16-7-9-18(10-8-16)23-17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,20,22)
• InChIKey: RIJKMYRDNGUUMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[(4-phenoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-[(4-phenoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 2-methyl-1-(4-phenoxybenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.230933
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.06889831
• LogD (pH = 7.4): 1.8403296
• Log P: 2.7917094
• 摩尔折射率: 90.7942 cm^3
• 极化性: 35.558617 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.59
• LOG S: -3.68
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4