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

• ChemBase编号: 671237
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(C2)Oc2cc(ccc2)C)cc1)N
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H18N2O4S/c1-12-3-2-4-14(9-12)23-15-10-19(11-15)17(20)13-5-7-16(8-6-13)24(18,21)22/h2-9,15H,10-11H2,1H3,(H2,18,21,22)
• InChIKey: SYWWIDCAWNZXNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.942438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9229681
• LogD (pH = 7.4): 1.9218804
• Log P: 1.9229821
• 摩尔折射率: 90.3823 cm^3
• 极化性: 35.29683 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: 0.74
• LOG S: -2.36
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4