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

• ChemBase编号: 388510
• 分子式: C21H22N4O3S2
• 平均质量: 442.55438
• 单一同位素质量: 442.11333258
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1noc(c1)COc1cc2nc(sc2cc1)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)C)C)C
• InChI: InChI=1S/C21H22N4O3S2/c1-11(20-12(2)29-14(4)23-20)25(5)21(26)18-9-16(28-24-18)10-27-15-6-7-19-17(8-15)22-13(3)30-19/h6-9,11H,10H2,1-5H3
• InChIKey: BZIOYTGQYVMULO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5676615
• LogD (pH = 7.4): 3.574073
• Log P: 3.574155
• 摩尔折射率: 115.7542 cm^3
• 极化性: 44.77109 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 3.4
• LOG S: -5.75
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6