N-(5-carbamoyl-2-methylphenyl)-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide

• ChemBase编号: 792508
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1CC(Oc2c(cccc2C)C)C1)Nc1cc(C(=O)N)ccc1C
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)Nc1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C20H23N3O3/c1-12-7-8-15(19(21)24)9-17(12)22-20(25)23-10-16(11-23)26-18-13(2)5-4-6-14(18)3/h4-9,16H,10-11H2,1-3H3,(H2,21,24)(H,22,25)
• InChIKey: LMIFZZOCFJRMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-carbamoyl-2-methylphenyl)-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-(5-carbamoyl-2-methylphenyl)-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-methylphenyl]-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.181041
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2479584
• LogD (pH = 7.4): 3.2479584
• Log P: 3.247959
• 摩尔折射率: 101.8465 cm^3
• 极化性: 37.702404 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 2.45
• LOG S: -3.87
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4