1-{[3-(2-methylphenyl)phenyl]methyl}-4-(prop-2-en-1-yl)-1,4-diazepan-5-one

• ChemBase编号: 733520
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: C1(=O)N(CCN(CC1)Cc1cc(c2c(C)cccc2)ccc1)CC=C
• Canonical SMILES: C=CCN1CCN(CCC1=O)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C22H26N2O/c1-3-12-24-15-14-23(13-11-22(24)25)17-19-8-6-9-20(16-19)21-10-5-4-7-18(21)2/h3-10,16H,1,11-15,17H2,2H3
• InChIKey: YKQAZKPGKLEFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-methylphenyl)phenyl]methyl}-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{[3-(2-methylphenyl)phenyl]methyl}-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• 别名: 4-allyl-1-[(2'-methyl-3-biphenylyl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.92439157
• LogD (pH = 7.4): 2.6109626
• Log P: 3.9904199
• 摩尔折射率: 104.3714 cm^3
• 极化性: 41.483593 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.61
• LOG S: -2.85
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5