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

• ChemBase编号: 571587
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCC1(COC1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCC1(C)COC1
• InChI: InChI=1S/C18H19N3O4S/c1-11-20-14-5-12(3-4-16(14)26-11)24-7-13-6-15(21-25-13)17(22)19-8-18(2)9-23-10-18/h3-6H,7-10H2,1-2H3,(H,19,22)
• InChIKey: LAFIPHLESQCDDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.171907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7673061
• LogD (pH = 7.4): 1.7704698
• Log P: 1.7705169
• 摩尔折射率: 95.7494 cm^3
• 极化性: 37.533813 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.03
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6