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

• ChemBase编号: 480901
• 分子式: C20H23N3O4S
• 平均质量: 401.47932
• 单一同位素质量: 401.14092723
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CC1CCCO1
• InChI: InChI=1S/C20H23N3O4S/c1-3-23(10-15-5-4-8-25-15)20(24)17-11-27-19(22-17)12-26-14-6-7-18-16(9-14)21-13(2)28-18/h6-7,9,11,15H,3-5,8,10,12H2,1-2H3
• InChIKey: UTZGBGUBIVQCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(tetrahydrofuran-2-ylmethyl)-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): 2.274467
• LogD (pH = 7.4): 2.2775958
• Log P: 2.2776358
• 摩尔折射率: 104.1847 cm^3
• 极化性: 41.196365 Å^3
• 极化表面积: 77.69 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: 0.36
• LOG S: -2.43
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7