N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide

• ChemBase编号: 700517
• 分子式: C13H16FN3O4S
• 平均质量: 329.3472432
• 单一同位素质量: 329.08455523
• SMILES: S(=O)(=O)(c1cc2n(c(=O)oc2cc1)C)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C13H16FN3O4S/c1-17-11-5-10(2-3-12(11)21-13(17)18)22(19,20)16-7-9-4-8(14)6-15-9/h2-3,5,8-9,15-16H,4,6-7H2,1H3/t8-,9-/m0/s1
• InChIKey: FSYURCUGMDBOAA-IUCAKERBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.882255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8356853
• LogD (pH = 7.4): -1.1288415
• Log P: -0.2663878
• 摩尔折射率: 75.9961 cm^3
• 极化性: 30.307951 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.13
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 3