3-(2-chlorophenoxy)-1-(4-methoxy-2-methylbenzoyl)azetidine

• ChemBase编号: 365629
• 分子式: C18H18ClNO3
• 平均质量: 331.79342
• 单一同位素质量: 331.09752112
• SMILES: N1(C(=O)c2c(cc(cc2)OC)C)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C18H18ClNO3/c1-12-9-13(22-2)7-8-15(12)18(21)20-10-14(11-20)23-17-6-4-3-5-16(17)19/h3-9,14H,10-11H2,1-2H3
• InChIKey: KFAWZVQZZDFPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenoxy)-1-(4-methoxy-2-methylbenzoyl)azetidine
• IUPAC传统名: 3-(2-chlorophenoxy)-1-(4-methoxy-2-methylbenzoyl)azetidine
• 别名: 3-(2-chlorophenoxy)-1-(4-methoxy-2-methylbenzoyl)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7633247
• LogD (pH = 7.4): 3.7633247
• Log P: 3.7633247
• 摩尔折射率: 89.4924 cm^3
• 极化性: 34.407017 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.39
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4