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

• ChemBase编号: 786791
• 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)N(CCc1c[nH]nc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C19H19N5O3S/c1-12-22-15-7-14(3-4-17(15)28-12)26-11-18-23-16(10-27-18)19(25)24(2)6-5-13-8-20-21-9-13/h3-4,7-10H,5-6,11H2,1-2H3,(H,20,21)
• InChIKey: GAKSIXCVABAPFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8162475
• LogD (pH = 7.4): 1.8195153
• Log P: 1.8195573
• 摩尔折射率: 104.2364 cm^3
• 极化性: 40.271713 Å^3
• 极化表面积: 97.14 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: 0.11
• LOG S: -3.49
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7