methyl 2-({5-[({2-[(prop-2-en-1-yl)amino]phenyl}formamido)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetate

• ChemBase编号: 664658
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: o1c(nnc1CNC(=O)c1c(NCC=C)cccc1)SCC(=O)OC
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCc1nnc(o1)SCC(=O)OC
• InChI: InChI=1S/C16H18N4O4S/c1-3-8-17-12-7-5-4-6-11(12)15(22)18-9-13-19-20-16(24-13)25-10-14(21)23-2/h3-7,17H,1,8-10H2,2H3,(H,18,22)
• InChIKey: AWSRDPLYWMKOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({5-[({2-[(prop-2-en-1-yl)amino]phenyl}formamido)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetate
• IUPAC传统名: methyl 2-{[5-({[2-(prop-2-en-1-ylamino)phenyl]formamido}methyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate
• 别名: methyl {[5-({[2-(allylamino)benzoyl]amino}methyl)-1,3,4-oxadiazol-2-yl]thio}acetate

理论计算性质

JChem

• Acid pKa: 14.886935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3051175
• LogD (pH = 7.4): 1.3056729
• Log P: 1.30568
• 摩尔折射率: 97.4883 cm^3
• 极化性: 35.591938 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 10