2,3-dimethyl-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 493331
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C2)c2ncccc2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H19N3O3S/c1-11-7-13(8-16(12(11)2)24(18,22)23)17(21)20-9-14(10-20)15-5-3-4-6-19-15/h3-8,14H,9-10H2,1-2H3,(H2,18,22,23)
• InChIKey: DNRKNPUYPWQFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 2,3-dimethyl-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]benzenesulfonamide
• 别名: 2,3-dimethyl-5-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.176116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4772075
• LogD (pH = 7.4): 1.5091133
• Log P: 1.5101893
• 摩尔折射率: 91.8909 cm^3
• 极化性: 35.479504 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.64
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 3