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

• ChemBase编号: 408841
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1(c(nnc1)SCCNC(=O)c1cc2nc(oc2cc1)CCCC)C
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C17H21N5O2S/c1-3-4-5-15-20-13-10-12(6-7-14(13)24-15)16(23)18-8-9-25-17-21-19-11-22(17)2/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,18,23)
• InChIKey: SJEMZVFYVIRQDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.491692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1060402
• LogD (pH = 7.4): 2.106175
• Log P: 2.1061766
• 摩尔折射率: 99.5599 cm^3
• 极化性: 38.001198 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: 1.92
• LOG S: -5.63
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6