1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 562088
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: N1(C(=O)C(=O)c2occc2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(C(=O)N1CC(C1)Oc1c(C)cccc1C)c1ccco1
• InChI: InChI=1S/C17H17NO4/c1-11-5-3-6-12(2)16(11)22-13-9-18(10-13)17(20)15(19)14-7-4-8-21-14/h3-8,13H,9-10H2,1-2H3
• InChIKey: BHPDFSZNOBOUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
• 别名: 2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-1-(2-furyl)-2-oxoethanone

理论计算性质

Provided by Chembridge

• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.54

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7502782
• LogD (pH = 7.4): 2.7502782
• Log P: 2.7502782
• 摩尔折射率: 80.598 cm^3
• 极化性: 30.763706 Å^3
• 极化表面积: 59.75 Å^2