2-(2-phenylethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 770594
• 分子式: C20H19N5O2S
• 平均质量: 393.46216
• 单一同位素质量: 393.12594587
• SMILES: n1c(oc2c1cc(C(=O)NCCSc1ncn[nH]1)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C20H19N5O2S/c26-19(21-10-11-28-20-22-13-23-25-20)15-7-8-17-16(12-15)24-18(27-17)9-6-14-4-2-1-3-5-14/h1-5,7-8,12-13H,6,9-11H2,(H,21,26)(H,22,23,25)
• InChIKey: PITNKUPSCIAVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenylethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-(2-phenylethyl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(2-phenylethyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.4075117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2630978
• LogD (pH = 7.4): 2.9813437
• Log P: 3.268322
• 摩尔折射率: 109.8477 cm^3
• 极化性: 42.054802 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 3.55
• LOG S: -5.92
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8