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

• ChemBase编号: 335302
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc2nc(oc2cc1)CCCC
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C16H20N6O2S/c1-3-4-5-14-18-12-10-11(6-7-13(12)24-14)15(23)17-8-9-25-16-19-20-21-22(16)2/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,23)
• InChIKey: LRUSNJKEWYTUNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.491692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3408866
• LogD (pH = 7.4): 2.340888
• Log P: 2.3408883
• 摩尔折射率: 108.9688 cm^3
• 极化性: 37.152855 Å^3

Provided by Chembridge

• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.15