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

• ChemBase编号: 440899
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: c1(C(=O)N(C2CCOC2)C)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C18H19N3O4S/c1-11-19-15-7-13(3-4-17(15)26-11)24-10-14-8-16(20-25-14)18(22)21(2)12-5-6-23-9-12/h3-4,7-8,12H,5-6,9-10H2,1-2H3
• InChIKey: YQLRBIKFCHRXIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6697433
• LogD (pH = 7.4): 1.6729134
• Log P: 1.672954
• 摩尔折射率: 96.0746 cm^3
• 极化性: 37.53376 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.06
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5