N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzene-1-sulfonamide

• ChemBase编号: 761382
• 分子式: C16H20FN3O3S
• 平均质量: 353.4117032
• 单一同位素质量: 353.12094074
• SMILES: S(=O)(=O)(c1cc(c2oc(nc2)C)ccc1C)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNS(=O)(=O)c1cc(ccc1C)c1cnc(o1)C
• InChI: InChI=1S/C16H20FN3O3S/c1-10-3-4-12(15-9-18-11(2)23-15)5-16(10)24(21,22)20-8-14-6-13(17)7-19-14/h3-5,9,13-14,19-20H,6-8H2,1-2H3/t13-,14-/m0/s1
• InChIKey: XPWRAVFVPIHYQV-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzene-1-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.981285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9127314
• LogD (pH = 7.4): -0.20563723
• Log P: 0.6661844
• 摩尔折射率: 87.879 cm^3
• 极化性: 35.790554 Å^3
• 极化表面积: 84.23 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: 2
• Log P: 1.17
• LOG S: -1.77
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4