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

• ChemBase编号: 772206
• 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)NC(CN(C)C)CC
• Canonical SMILES: CCC(NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CN(C)C
• InChI: InChI=1S/C19H24N4O3S/c1-5-13(9-23(3)4)21-19(24)16-10-26-18(22-16)11-25-14-6-7-17-15(8-14)20-12(2)27-17/h6-8,10,13H,5,9,11H2,1-4H3,(H,21,24)
• InChIKey: LNGQTQZQBAHMRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.320993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79609233
• LogD (pH = 7.4): 0.9107291
• Log P: 2.2363048
• 摩尔折射率: 103.2466 cm^3
• 极化性: 40.8947 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.19
• LOG S: -3.05
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8