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

• ChemBase编号: 698351
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: n1(c(nnc1)SCCNC(=O)c1cc2nc(oc2cc1)CCc1ccccc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCCSc1nncn1C
• InChI: InChI=1S/C21H21N5O2S/c1-26-14-23-25-21(26)29-12-11-22-20(27)16-8-9-18-17(13-16)24-19(28-18)10-7-15-5-3-2-4-6-15/h2-6,8-9,13-14H,7,10-12H2,1H3,(H,22,27)
• InChIKey: LQEHPFUQOWSKPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.491613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7952754
• LogD (pH = 7.4): 2.7954102
• Log P: 2.795412
• 摩尔折射率: 115.0539 cm^3
• 极化性: 43.82658 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -6.66
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8