N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 731436
• 分子式: C19H19N5O3S
• 平均质量: 397.45086
• 单一同位素质量: 397.12086049
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H19N5O3S/c1-3-24-11-20-7-13(24)8-21-19(25)16-9-27-18(23-16)10-26-14-4-5-17-15(6-14)22-12(2)28-17/h4-7,9,11H,3,8,10H2,1-2H3,(H,21,25)
• InChIKey: MPMXUHAWFVDYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.186875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9057792
• LogD (pH = 7.4): 1.352196
• Log P: 1.3850511
• 摩尔折射率: 103.3749 cm^3
• 极化性: 40.198154 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: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.47
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7