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

• ChemBase编号: 642181
• 分子式: C20H23N3O4S
• 平均质量: 401.47932
• 单一同位素质量: 401.14092723
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)CC1CCCO1
• InChI: InChI=1S/C20H23N3O4S/c1-3-23(11-15-5-4-8-25-15)20(24)18-10-16(27-22-18)12-26-14-6-7-19-17(9-14)21-13(2)28-19/h6-7,9-10,15H,3-5,8,11-12H2,1-2H3
• InChIKey: VFPNMGVBEZBISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5439138
• LogD (pH = 7.4): 2.547084
• Log P: 2.5471246
• 摩尔折射率: 105.4678 cm^3
• 极化性: 41.200626 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: 3.01
• LOG S: -4.35
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6