2-ethyl-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-4-methyl-1,3-oxazole

• ChemBase编号: 510047
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC1c1cccc(c1)OC)C
• InChI: InChI=1S/C17H20N2O3/c1-4-15-18-11(2)16(22-15)17(20)19-9-8-14(19)12-6-5-7-13(10-12)21-3/h5-7,10,14H,4,8-9H2,1-3H3
• InChIKey: LCWYHEHGFAYTIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-4-methyl-1,3-oxazole
• IUPAC传统名: 2-ethyl-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-4-methyl-1,3-oxazole
• 别名: 2-ethyl-5-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-4-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6031046
• LogD (pH = 7.4): 1.6031052
• Log P: 1.6031052
• 摩尔折射率: 82.8182 cm^3
• 极化性: 31.441835 Å^3
• 极化表面积: 55.57 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: 0.46
• LOG S: -1.78
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4