N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 391022
• 分子式: C16H19FN4O4S
• 平均质量: 382.4098632
• 单一同位素质量: 382.11110433
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)NC[C@H]2NC[C@H](C2)F)ccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cccc(c1)S(=O)(=O)NCc1nocc1
• InChI: InChI=1S/C16H19FN4O4S/c17-12-7-14(18-8-12)9-19-16(22)11-2-1-3-15(6-11)26(23,24)20-10-13-4-5-25-21-13/h1-6,12,14,18,20H,7-10H2,(H,19,22)/t12-,14-/m0/s1
• InChIKey: WJFQRTJNTHYODZ-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-{[(isoxazol-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.906989
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1094596
• LogD (pH = 7.4): -1.5889616
• Log P: -0.3965596
• 摩尔折射率: 92.1815 cm^3
• 极化性: 35.731415 Å^3
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.9
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 6