N-[(1S,2R)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide

• ChemBase编号: 415456
• 分子式: C13H14F3N3O3S2
• 平均质量: 381.3937696
• 单一同位素质量: 381.04286798
• SMILES: S(=O)(=O)(c1cc(c2cc(C(F)(F)F)on2)sc1C)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NS(=O)(=O)c1cc(sc1C)c1noc(c1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O3S2/c1-6-11(24(20,21)19-8-3-2-7(8)17)5-10(23-6)9-4-12(22-18-9)13(14,15)16/h4-5,7-8,19H,2-3,17H2,1H3/t7-,8+/m1/s1
• InChIKey: RMBKMVFHAOKINQ-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
• 别名: N-[(1S*,2R*)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-3-isoxazolyl]-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.738163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.797486
• LogD (pH = 7.4): 0.37266737
• Log P: 1.6775358
• 摩尔折射率: 81.9474 cm^3
• 极化性: 32.482628 Å^3
• 极化表面积: 98.22 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: 1.51
• LOG S: -2.26
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 3