N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 725871
• 分子式: C21H20N4O2S2
• 平均质量: 424.5391
• 单一同位素质量: 424.1027679
• SMILES: s1c(nnc1C)SCCNC(=O)c1cc2nc(oc2cc1)CCc1ccccc1
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C21H20N4O2S2/c1-14-24-25-21(29-14)28-12-11-22-20(26)16-8-9-18-17(13-16)23-19(27-18)10-7-15-5-3-2-4-6-15/h2-6,8-9,13H,7,10-12H2,1H3,(H,22,26)
• InChIKey: WBFXXCIFOBNYDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.491618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5487645
• LogD (pH = 7.4): 3.5487683
• Log P: 3.5487683
• 摩尔折射率: 116.7581 cm^3
• 极化性: 44.815384 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -7.26
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8