3-(azetidine-1-carbonyl)-N-(oxolan-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 597312
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)NCC1COCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1COCC1)N1CCC1
• InChI: InChI=1S/C15H20N2O4S/c18-15(17-6-2-7-17)13-3-1-4-14(9-13)22(19,20)16-10-12-5-8-21-11-12/h1,3-4,9,12,16H,2,5-8,10-11H2
• InChIKey: JTVHVFHGZJQXBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azetidine-1-carbonyl)-N-(oxolan-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(azetidine-1-carbonyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
• 别名: 3-(azetidin-1-ylcarbonyl)-N-(tetrahydrofuran-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.880523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.00813869
• LogD (pH = 7.4): 0.006884566
• Log P: 0.00815478
• 摩尔折射率: 83.4745 cm^3
• 极化性: 32.464474 Å^3
• 极化表面积: 75.71 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: -0.54
• LOG S: -2.41
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4