3-(3-methoxyphenoxy)-1-[4-(5-methylfuran-2-yl)benzoyl]azetidine

• ChemBase编号: 432152
• 分子式: C22H21NO4
• 平均质量: 363.40644
• 单一同位素质量: 363.14705816
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C22H21NO4/c1-15-6-11-21(26-15)16-7-9-17(10-8-16)22(24)23-13-20(14-23)27-19-5-3-4-18(12-19)25-2/h3-12,20H,13-14H2,1-2H3
• InChIKey: VTLFSGNAIAGLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenoxy)-1-[4-(5-methylfuran-2-yl)benzoyl]azetidine
• IUPAC传统名: 3-(3-methoxyphenoxy)-1-[4-(5-methylfuran-2-yl)benzoyl]azetidine
• 别名: 3-(3-methoxyphenoxy)-1-[4-(5-methyl-2-furyl)benzoyl]azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.552892
• LogD (pH = 7.4): 3.552892
• Log P: 3.552892
• 摩尔折射率: 102.3232 cm^3
• 极化性: 40.323963 Å^3
• 极化表面积: 51.91 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.36
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 5