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

• ChemBase编号: 342416
• 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(CC1OCCCC1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C20H23N3O4S/c1-13-21-16-9-14(6-7-18(16)28-13)26-12-19-22-17(11-27-19)20(24)23(2)10-15-5-3-4-8-25-15/h6-7,9,11,15H,3-5,8,10,12H2,1-2H3
• InChIKey: JDIHNSVAJYGXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(tetrahydro-2H-pyran-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.46
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.3622277
• LogD (pH = 7.4): 2.3653567
• Log P: 2.3653967
• 摩尔折射率: 104.0371 cm^3
• 极化性: 41.196384 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5