N-(5-methanesulfonamido-2-methylphenyl)-3-(3-methylphenoxy)azetidine-1-carboxamide

• ChemBase编号: 858379
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CC(C2)Oc2cc(ccc2)C)c(cc1)C)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C19H23N3O4S/c1-13-5-4-6-16(9-13)26-17-11-22(12-17)19(23)20-18-10-15(8-7-14(18)2)21-27(3,24)25/h4-10,17,21H,11-12H2,1-3H3,(H,20,23)
• InChIKey: GZKCRSRJCINAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methanesulfonamido-2-methylphenyl)-3-(3-methylphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-(5-methanesulfonamido-2-methylphenyl)-3-(3-methylphenoxy)azetidine-1-carboxamide
• 别名: N-{2-methyl-5-[(methylsulfonyl)amino]phenyl}-3-(3-methylphenoxy)azetidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.08

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.025962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.257025
• LogD (pH = 7.4): 2.256127
• Log P: 2.2570364
• 摩尔折射率: 104.4101 cm^3
• 极化性: 40.271904 Å^3
• 极化表面积: 87.74 Å^2