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

• ChemBase编号: 674495
• 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(Cc1n[nH]c(c1)C)C
• Canonical SMILES: Cc1[nH]nc(c1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C19H19N5O3S/c1-11-6-13(23-22-11)8-24(3)19(25)16-9-27-18(21-16)10-26-14-4-5-17-15(7-14)20-12(2)28-17/h4-7,9H,8,10H2,1-3H3,(H,22,23)
• InChIKey: RSWBMVLTSHGQAX-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-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.808597
• LogD (pH = 7.4): 1.8118871
• Log P: 1.8119292
• 摩尔折射率: 104.1089 cm^3
• 极化性: 40.19434 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.54
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6