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

• ChemBase编号: 683404
• 分子式: C16H16N4O4S
• 平均质量: 360.38764
• 单一同位素质量: 360.08922601
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C16H16N4O4S/c1-8(15(17)21)18-16(22)12-6-24-14(20-12)7-23-10-3-4-13-11(5-10)19-9(2)25-13/h3-6,8H,7H2,1-2H3,(H2,17,21)(H,18,22)/t8-/m0/s1
• InChIKey: ISVUCKXZVMYSJO-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanamide
• IUPAC传统名: (2S)-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanamide
• 别名: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-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: 12.283791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5151988
• LogD (pH = 7.4): 0.51832277
• Log P: 0.5183678
• 摩尔折射率: 88.6854 cm^3
• 极化性: 35.128517 Å^3
• 极化表面积: 120.34 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: 2
• Log P: -0.13
• LOG S: -3.03
• 极化表面积: 120.34 Å^2
• 可自由旋转的化学键: 6