N-(4-acetylphenyl)-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide

• ChemBase编号: 672786
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)Nc2ccc(C(=O)C)cc2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H22N2O3/c1-13-5-4-6-14(2)19(13)25-18-11-22(12-18)20(24)21-17-9-7-16(8-10-17)15(3)23/h4-10,18H,11-12H2,1-3H3,(H,21,24)
• InChIKey: RNWQOVUQCFRITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-acetylphenyl)-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-(4-acetylphenyl)-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide
• 别名: N-(4-acetylphenyl)-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.838776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4415448
• LogD (pH = 7.4): 3.4415433
• Log P: 3.4415448
• 摩尔折射率: 98.1297 cm^3
• 极化性: 36.832775 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.99
• LOG S: -4.22
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4