3-({1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 822762
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H21N3O4S/c1-11-16(12(2)24-19-11)25(22,23)20-7-6-14(10-20)8-13-4-3-5-15(9-13)17(18)21/h3-5,9,14H,6-8,10H2,1-2H3,(H2,18,21)
• InChIKey: AIGVCIPQOIYUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-{[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9218861
• LogD (pH = 7.4): 0.9218888
• Log P: 0.9218888
• 摩尔折射率: 94.9795 cm^3
• 极化性: 36.10501 Å^3
• 极化表面积: 106.5 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.85
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 4