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

• ChemBase编号: 778311
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CC)CCCC
• Canonical SMILES: CCCCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CC
• InChI: InChI=1S/C19H23N3O3S/c1-4-6-9-22(5-2)19(23)16-11-25-18(21-16)12-24-14-7-8-17-15(10-14)20-13(3)26-17/h7-8,10-11H,4-6,9,12H2,1-3H3
• InChIKey: CRSJSGVJWYSHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-butyl-N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-butyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.179777
• LogD (pH = 7.4): 3.182906
• Log P: 3.182946
• 摩尔折射率: 99.8036 cm^3
• 极化性: 39.36566 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.59
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8