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

• ChemBase编号: 769503
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C18H17N5O3S/c1-11-20-14-7-13(3-4-16(14)27-11)25-10-17-21-15(9-26-17)18(24)23(2)8-12-5-6-19-22-12/h3-7,9H,8,10H2,1-2H3,(H,19,22)
• InChIKey: GMLBPTWAVHWXIZ-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-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.185395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6091408
• LogD (pH = 7.4): 1.6123271
• Log P: 1.612368
• 摩尔折射率: 98.9592 cm^3
• 极化性: 38.43742 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: -0.3
• LOG S: -3.04
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6