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

• ChemBase编号: 595210
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C17H19N3O4S/c1-11-18-13-8-12(4-5-15(13)25-11)23-10-16-19-14(9-24-16)17(22)20(2)6-3-7-21/h4-5,8-9,21H,3,6-7,10H2,1-2H3
• InChIKey: ZMWQSCNBGNRLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(3-hydroxypropyl)-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: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8689278
• LogD (pH = 7.4): 0.8720566
• Log P: 0.87209666
• 摩尔折射率: 92.3391 cm^3
• 极化性: 36.3435 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: -0.59
• LOG S: -2.64
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7