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

• ChemBase编号: 406807
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C)C
• InChI: InChI=1S/C18H22N4O3S/c1-12-19-14-9-13(5-6-16(14)26-12)24-11-17-20-15(10-25-17)18(23)22(4)8-7-21(2)3/h5-6,9-10H,7-8,11H2,1-4H3
• InChIKey: RUFONNIJYIXUOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3369479
• LogD (pH = 7.4): 0.42149726
• Log P: 1.5208834
• 摩尔折射率: 99.2005 cm^3
• 极化性: 39.05772 Å^3
• 极化表面积: 71.7 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: 0
• Log P: -0.02
• LOG S: -3.22
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7