3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea

• ChemBase编号: 607413
• 分子式: C15H19N5O5S
• 平均质量: 381.40686
• 单一同位素质量: 381.11068973
• SMILES: n1c(noc1CNC(=O)Nc1cc(NS(=O)(=O)C)c(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)NCc1onc(n1)C1CC1
• InChI: InChI=1S/C15H19N5O5S/c1-24-12-6-5-10(7-11(12)20-26(2,22)23)17-15(21)16-8-13-18-14(19-25-13)9-3-4-9/h5-7,9,20H,3-4,8H2,1-2H3,(H2,16,17,21)
• InChIKey: NYUPIDORQRBWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea
• IUPAC传统名: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea
• 别名: N-{5-[({[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]amino}carbonyl)amino]-2-methoxyphenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.494061
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5721433
• LogD (pH = 7.4): 0.34872696
• Log P: 0.5761449
• 摩尔折射率: 94.2201 cm^3
• 极化性: 35.631546 Å^3
• 极化表面积: 135.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.32
• LOG S: -3.02
• 极化表面积: 135.45 Å^2
• 可自由旋转的化学键: 6