N-(3-methanesulfonamidophenyl)-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide

• ChemBase编号: 515499
• 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)OCc2c(C)cccc2)ccc1)C
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1C)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C19H23N3O4S/c1-14-6-3-4-7-15(14)13-26-18-11-22(12-18)19(23)20-16-8-5-9-17(10-16)21-27(2,24)25/h3-10,18,21H,11-13H2,1-2H3,(H,20,23)
• InChIKey: IFEZIVBOXHNIIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methanesulfonamidophenyl)-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide
• IUPAC传统名: N-(3-methanesulfonamidophenyl)-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide
• 别名: 3-[(2-methylbenzyl)oxy]-N-{3-[(methylsulfonyl)amino]phenyl}azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.481738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.777023
• LogD (pH = 7.4): 1.7738901
• Log P: 1.7770631
• 摩尔折射率: 104.4728 cm^3
• 极化性: 40.357796 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.93
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5