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

• ChemBase编号: 841553
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N1C(CCC1)C)c1cc(C(=O)NCc2onc(c2)CC)ccc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCCC1C
• InChI: InChI=1S/C18H23N3O4S/c1-3-15-11-16(25-20-15)12-19-18(22)14-7-4-8-17(10-14)26(23,24)21-9-5-6-13(21)2/h4,7-8,10-11,13H,3,5-6,9,12H2,1-2H3,(H,19,22)
• InChIKey: ILXDRWZDBVOONT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.674357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7642399
• LogD (pH = 7.4): 1.764243
• Log P: 1.7642432
• 摩尔折射率: 99.0947 cm^3
• 极化性: 37.995014 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5