1-(2,5-dimethylbenzoyl)-3-(3-methoxyphenoxy)azetidine

• ChemBase编号: 549149
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C19H21NO3/c1-13-7-8-14(2)18(9-13)19(21)20-11-17(12-20)23-16-6-4-5-15(10-16)22-3/h4-10,17H,11-12H2,1-3H3
• InChIKey: VUVYHUODCPLQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylbenzoyl)-3-(3-methoxyphenoxy)azetidine
• IUPAC传统名: 1-(2,5-dimethylbenzoyl)-3-(3-methoxyphenoxy)azetidine
• 别名: 1-(2,5-dimethylbenzoyl)-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): 3.6727014
• LogD (pH = 7.4): 3.6727016
• Log P: 3.6727016
• 摩尔折射率: 89.7288 cm^3
• 极化性: 34.2718 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: 2.44
• LOG S: -3.56
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4