7-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase编号: 562151
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(C(=O)C2NC(=O)NC(=O)CC2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C17H21N3O4/c1-2-11-5-3-4-6-14(11)24-12-9-20(10-12)16(22)13-7-8-15(21)19-17(23)18-13/h3-6,12-13H,2,7-10H2,1H3,(H2,18,19,21,23)
• InChIKey: JFCGZZGRWNJHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-diazepane-2,4-dione
• 别名: 7-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.468724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8960839
• LogD (pH = 7.4): 0.8960477
• Log P: 0.89608437
• 摩尔折射率: 85.8416 cm^3
• 极化性: 33.414944 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.65
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4