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

• ChemBase编号: 573332
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: c1(C(=O)N(C(C(=O)N)C)C)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: NC(=O)C(N(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C)C
• InChI: InChI=1S/C17H18N4O4S/c1-9(16(18)22)21(3)17(23)13-7-25-15(20-13)8-24-11-4-5-14-12(6-11)19-10(2)26-14/h4-7,9H,8H2,1-3H3,(H2,18,22)
• InChIKey: ZXKNGOBUENUPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-methyl-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanamide
• IUPAC传统名: 2-[N-methyl-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanamide
• 别名: N-(2-amino-1-methyl-2-oxoethyl)-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: 14.664517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.738875
• LogD (pH = 7.4): 0.74200386
• Log P: 0.74204385
• 摩尔折射率: 93.5821 cm^3
• 极化性: 36.95759 Å^3
• 极化表面积: 111.55 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: -1.14
• LOG S: -2.27
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 6