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

• ChemBase编号: 860128
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: S(=O)(=O)(c1cc(c2oc(nc2)C)ccc1C)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NS(=O)(=O)c1cc(ccc1C)c1cnc(o1)C
• InChI: InChI=1S/C15H19N3O3S/c1-9-3-4-11(14-8-17-10(2)21-14)7-15(9)22(19,20)18-13-6-5-12(13)16/h3-4,7-8,12-13,18H,5-6,16H2,1-2H3/t12-,13+/m1/s1
• InChIKey: OFSXDQWUMJRXFY-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.208136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2723293
• LogD (pH = 7.4): -1.1094284
• Log P: 0.42155167
• 摩尔折射率: 83.1488 cm^3
• 极化性: 34.22887 Å^3
• 极化表面积: 98.22 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: 0.71
• LOG S: -1.14
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 3