5-methoxy-2,4-dimethyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]benzene-1-sulfonamide

• ChemBase编号: 473222
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(c1cc(c(cc1C)C)OC)N[C@@H]1[C@H](NC2CCOCC2)CC1
• Canonical SMILES: COc1cc(c(cc1C)C)S(=O)(=O)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C18H28N2O4S/c1-12-10-13(2)18(11-17(12)23-3)25(21,22)20-16-5-4-15(16)19-14-6-8-24-9-7-14/h10-11,14-16,19-20H,4-9H2,1-3H3/t15-,16+/m1/s1
• InChIKey: ZVAHGMKZUJVFAV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2,4-dimethyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]benzene-1-sulfonamide
• IUPAC传统名: 5-methoxy-2,4-dimethyl-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]benzenesulfonamide
• 别名: 5-methoxy-2,4-dimethyl-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.42524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3024888
• LogD (pH = 7.4): 0.057101034
• Log P: 1.6129025
• 摩尔折射率: 97.7395 cm^3
• 极化性: 39.004574 Å^3
• 极化表面积: 76.66 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: 2.06
• LOG S: -2.64
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5