methyl 4-({5-[(3-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}methoxy)benzoate

• ChemBase编号: 37791
• 分子式: C19H17N3O4S
• 平均质量: 383.42098
• 单一同位素质量: 383.09397704
• SMILES: s1c(nnc1C(=O)Nc1cccc(c1)C)COc1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OCc1nnc(s1)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C19H17N3O4S/c1-12-4-3-5-14(10-12)20-17(23)18-22-21-16(27-18)11-26-15-8-6-13(7-9-15)19(24)25-2/h3-10H,11H2,1-2H3,(H,20,23)
• InChIKey: CWYNPIFZELZTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({5-[(3-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}methoxy)benzoate
• IUPAC传统名: methyl 4-({5-[(3-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}methoxy)benzoate
• 别名: Methyl 4-[(5-{[(3-methylphenyl)amino]carbonyl}-1,3,4-thiadiazol-2-yl)methoxy]benzoate

登记号

• MDL号: MFCD12028296
• PubChem SID: 161001098
• PubChem CID: 25220671

理论计算性质

• Acid pKa: 9.685769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3745613
• LogD (pH = 7.4): 3.372457
• Log P: 3.3745883
• 摩尔折射率: 103.8692 cm^3
• 极化性: 38.231113 Å^3
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false