1-[2-(2-methylphenyl)acetyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one

• ChemBase编号: 719989
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCOc1ccccc1)Cc1c(C)cccc1
• Canonical SMILES: O=C1CCN(CCN1CCOc1ccccc1)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-18-7-5-6-8-19(18)17-22(26)23-12-11-21(25)24(14-13-23)15-16-27-20-9-3-2-4-10-20/h2-10H,11-17H2,1H3
• InChIKey: ZXFHTMLWIVDFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methylphenyl)acetyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(2-methylphenyl)acetyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• 别名: 1-[(2-methylphenyl)acetyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 摩尔折射率: 105.0052 cm^3
• 极化性: 40.62391 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.592755
• LogD (pH = 7.4): 2.5927553
• Log P: 2.5927553

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -2.53