N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase编号: 362123
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(sc(nn1)CCOc1ccc(cc1)C)NC(=O)C1NCC=C1
• Canonical SMILES: O=C(C1NCC=C1)Nc1nnc(s1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C16H18N4O2S/c1-11-4-6-12(7-5-11)22-10-8-14-19-20-16(23-14)18-15(21)13-3-2-9-17-13/h2-7,13,17H,8-10H2,1H3,(H,18,20,21)
• InChIKey: GCSLCDDZEYFYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2,5-dihydro-1H-pyrrole-2-carboxamide
• 别名: N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2,5-dihydro-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.243059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7060247
• LogD (pH = 7.4): 0.94692993
• Log P: 1.9683368
• 摩尔折射率: 92.0981 cm^3
• 极化性: 33.88053 Å^3
• 极化表面积: 76.14 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: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.2
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6