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

• ChemBase编号: 406963
• 分子式: C14H19N5O5S
• 平均质量: 369.39616
• 单一同位素质量: 369.11068973
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2nnc(o2)CC)ccc1OC)C
• Canonical SMILES: CCc1nnc(o1)CNC(=O)Nc1ccc(c(c1)NS(=O)(=O)C)OC
• InChI: InChI=1S/C14H19N5O5S/c1-4-12-17-18-13(24-12)8-15-14(20)16-9-5-6-11(23-2)10(7-9)19-25(3,21)22/h5-7,19H,4,8H2,1-3H3,(H2,15,16,20)
• InChIKey: JARZCVVZKUHBTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4940615
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0846443
• LogD (pH = 7.4): -1.2991507
• Log P: -1.0807655
• 摩尔折射率: 91.5736 cm^3
• 极化性: 34.516357 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: 0.24
• LOG S: -3.41
• 极化表面积: 135.45 Å^2
• 可自由旋转的化学键: 6