1-(2-chloro-5-methylbenzoyl)-3-(3-methoxyphenoxy)azetidine

• ChemBase编号: 434620
• 分子式: C18H18ClNO3
• 平均质量: 331.79342
• 单一同位素质量: 331.09752112
• SMILES: N1(C(=O)c2c(ccc(c2)C)Cl)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1cc(C)ccc1Cl
• InChI: InChI=1S/C18H18ClNO3/c1-12-6-7-17(19)16(8-12)18(21)20-10-15(11-20)23-14-5-3-4-13(9-14)22-2/h3-9,15H,10-11H2,1-2H3
• InChIKey: NRWPIPAWDXHMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-5-methylbenzoyl)-3-(3-methoxyphenoxy)azetidine
• IUPAC传统名: 1-(2-chloro-5-methylbenzoyl)-3-(3-methoxyphenoxy)azetidine
• 别名: 1-(2-chloro-5-methylbenzoyl)-3-(3-methoxyphenoxy)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: 34.40177 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: 3.08
• LOG S: -4.25
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4