N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-3-(2-oxooxolan-3-yl)propanamide

• ChemBase编号: 503270
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)CCC1C(=O)OCC1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)CCC1CCOC1=O
• InChI: InChI=1S/C17H19N3O3S/c1-11-4-2-3-5-13(11)10-15-19-20-17(24-15)18-14(21)7-6-12-8-9-23-16(12)22/h2-5,12H,6-10H2,1H3,(H,18,20,21)
• InChIKey: HLSAHUNQIWYREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-3-(2-oxooxolan-3-yl)propanamide
• IUPAC传统名: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-3-(2-oxooxolan-3-yl)propanamide
• 别名: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxotetrahydrofuran-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.431386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6258516
• LogD (pH = 7.4): 2.6254733
• Log P: 2.625857
• 摩尔折射率: 93.0356 cm^3
• 极化性: 34.556805 Å^3
• 极化表面积: 81.18 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: 1
• Log P: 1.65
• LOG S: -3.13
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6