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

• ChemBase编号: 774217
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: S(=O)(=O)(c1cc(c2oc(nc2)C)ccc1C)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N[C@H]1CC[C@H]1NC1CCCC1)c1cnc(o1)C
• InChI: InChI=1S/C20H27N3O3S/c1-13-7-8-15(19-12-21-14(2)26-19)11-20(13)27(24,25)23-18-10-9-17(18)22-16-5-3-4-6-16/h7-8,11-12,16-18,22-23H,3-6,9-10H2,1-2H3/t17-,18+/m1/s1
• InChIKey: FHKMEGDOGFDWRC-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.222111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67685944
• LogD (pH = 7.4): 0.55519456
• Log P: 2.188785
• 摩尔折射率: 104.3366 cm^3
• 极化性: 42.703197 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.12
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5