4-methyl-3-[3-(2-methylphenoxy)azetidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 493384
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C2)Oc2c(C)cccc2)c(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1C(=O)N1CC(C1)Oc1ccccc1C)S(=O)(=O)N
• InChI: InChI=1S/C18H20N2O4S/c1-12-7-8-15(25(19,22)23)9-16(12)18(21)20-10-14(11-20)24-17-6-4-3-5-13(17)2/h3-9,14H,10-11H2,1-2H3,(H2,19,22,23)
• InChIKey: BFXZSFFUVQBRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[3-(2-methylphenoxy)azetidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-3-[3-(2-methylphenoxy)azetidine-1-carbonyl]benzenesulfonamide
• 别名: 4-methyl-3-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.188474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4363956
• LogD (pH = 7.4): 2.435778
• Log P: 2.4364035
• 摩尔折射率: 95.4235 cm^3
• 极化性: 37.05794 Å^3
• 极化表面积: 89.7 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: 1
• Log P: 1.15
• LOG S: -2.81
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4