4-(2-phenoxyethyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 486740
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(=O)N(CCN(Cc2c(OCC=C)cccc2)CC1)CCOc1ccccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(=O)N(CC1)CCOc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-2-17-28-22-11-7-6-8-20(22)19-24-13-12-23(26)25(15-14-24)16-18-27-21-9-4-3-5-10-21/h2-11H,1,12-19H2
• InChIKey: GXHIZVUZOFVOIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenoxyethyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(2-phenoxyethyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[2-(allyloxy)benzyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 极化性: 43.301453 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9893202
• LogD (pH = 7.4): 2.7310748
• Log P: 3.3161514
• 摩尔折射率: 111.2094 cm^3

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -1.83