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

• ChemBase编号: 566693
• 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(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C)C
• InChI: InChI=1S/C19H24N4O3S/c1-13-20-15-10-14(6-7-17(15)27-13)25-12-18-21-16(11-26-18)19(24)23(4)9-5-8-22(2)3/h6-7,10-11H,5,8-9,12H2,1-4H3
• InChIKey: JPTKKJVNJVFYRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[3-(dimethylamino)propyl]-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): -1.7460483
• LogD (pH = 7.4): -0.31147802
• Log P: 1.5808432
• 摩尔折射率: 104.0659 cm^3
• 极化性: 40.894604 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: 0.19
• LOG S: -3.5
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8