N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 360444
• 分子式: C19H19N5O3S
• 平均质量: 397.45086
• 单一同位素质量: 397.12086049
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H19N5O3S/c1-3-24-7-6-20-18(24)10-21-19(25)16-9-14(27-23-16)11-26-13-4-5-17-15(8-13)22-12(2)28-17/h4-9H,3,10-11H2,1-2H3,(H,21,25)
• InChIKey: IKAJBYDRKXHPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.099528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2670865
• LogD (pH = 7.4): 1.7907847
• Log P: 1.8077052
• 摩尔折射率: 104.1075 cm^3
• 极化性: 40.20316 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.37
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6