N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[(2-methylpyrrolidin-1-yl)sulfonyl]benzamide

• ChemBase编号: 675509
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(N1C(CCC1)C)c1cc(C(=O)NCc2noc(c2)C)ccc1
• Canonical SMILES: CC1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C17H21N3O4S/c1-12-5-4-8-20(12)25(22,23)16-7-3-6-14(10-16)17(21)18-11-15-9-13(2)24-19-15/h3,6-7,9-10,12H,4-5,8,11H2,1-2H3,(H,18,21)
• InChIKey: CDZDUYAWXDLPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[(2-methylpyrrolidin-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(2-methylpyrrolidin-1-ylsulfonyl)benzamide
• 别名: N-[(5-methylisoxazol-3-yl)methyl]-3-[(2-methylpyrrolidin-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.729524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2933679
• LogD (pH = 7.4): 1.293369
• Log P: 1.2933693
• 摩尔折射率: 94.6263 cm^3
• 极化性: 36.16717 Å^3
• 极化表面积: 92.51 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: 1.73
• LOG S: -3.33
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4