3-[N-methyl-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanamide

• ChemBase编号: 576679
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CCC(=O)N)C
• Canonical SMILES: NC(=O)CCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C17H18N4O4S/c1-10-19-12-7-11(3-4-14(12)26-10)24-9-16-20-13(8-25-16)17(23)21(2)6-5-15(18)22/h3-4,7-8H,5-6,9H2,1-2H3,(H2,18,22)
• InChIKey: SYPKUTOZFULGBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[N-methyl-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanamide
• IUPAC传统名: 3-[N-methyl-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.015693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40712345
• LogD (pH = 7.4): 0.41025233
• Log P: 0.41029236
• 摩尔折射率: 93.7876 cm^3
• 极化性: 36.957645 Å^3
• 极化表面积: 111.55 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: -1.32
• LOG S: -2.11
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 7