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

• ChemBase编号: 527753
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CCN(C)C
• InChI: InChI=1S/C19H24N4O3S/c1-5-23(9-8-22(3)4)19(24)16-11-26-18(21-16)12-25-14-6-7-17-15(10-14)20-13(2)27-17/h6-7,10-11H,5,8-9,12H2,1-4H3
• InChIKey: QXGUNGYECPPSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-ethyl-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): -0.9797626
• LogD (pH = 7.4): 0.7787525
• Log P: 1.8776914
• 摩尔折射率: 103.9491 cm^3
• 极化性: 40.89458 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.47
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8