3-(2,6-dimethylphenoxy)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)azetidine

• ChemBase编号: 701504
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c1(C(=O)N2CC(C2)Oc2c(cccc2C)C)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C22H23NO4/c1-13-6-5-7-14(2)20(13)26-17-11-23(12-17)22(24)21-15(3)18-9-8-16(25-4)10-19(18)27-21/h5-10,17H,11-12H2,1-4H3
• InChIKey: LPQHKFUFDCWQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenoxy)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)azetidine
• IUPAC传统名: 3-(2,6-dimethylphenoxy)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)azetidine
• 别名: 3-(2,6-dimethylphenoxy)-1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2652473
• LogD (pH = 7.4): 4.2652473
• Log P: 4.2652473
• 摩尔折射率: 103.4886 cm^3
• 极化性: 40.422577 Å^3
• 极化表面积: 51.91 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: 0
• Log P: 3.03
• LOG S: -4.45
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 4