N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase编号: 443641
• 分子式: C21H30N2O5S
• 平均质量: 422.5383
• 单一同位素质量: 422.18754307
• SMILES: S(=O)(=O)(c1c(onc1C)C)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(S(=O)(=O)c1c(C)noc1C)C1CCCC1
• InChI: InChI=1S/C21H30N2O5S/c1-14(2)27-20-12-17(10-11-19(20)26-5)13-23(18-8-6-7-9-18)29(24,25)21-15(3)22-28-16(21)4/h10-12,14,18H,6-9,13H2,1-5H3
• InChIKey: ZZUVWJFWFLKPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-3,5-dimethyl-4-isoxazolesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2593188
• LogD (pH = 7.4): 3.259321
• Log P: 3.259321
• 摩尔折射率: 112.3121 cm^3
• 极化性: 43.795532 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.87
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5