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

• ChemBase编号: 748999
• 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(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C20H23N3O4S/c1-13-21-15-8-14(4-5-17(15)28-13)26-10-18-22-16(9-27-18)19(25)23(2)11-20(12-24)6-3-7-20/h4-5,8-9,24H,3,6-7,10-12H2,1-2H3
• InChIKey: FEDFZMCLFKZBQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0705185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8214457
• LogD (pH = 7.4): 1.8245745
• Log P: 1.8246145
• 摩尔折射率: 103.8972 cm^3
• 极化性: 41.125893 Å^3
• 极化表面积: 88.69 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: 1
• Log P: 0.12
• LOG S: -3.54
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7