N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide

• ChemBase编号: 698691
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)CN1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C17H21N3O3S/c1-11(2)13-10-23-17(22)20(13)9-16(21)19(3)8-15-18-12-6-4-5-7-14(12)24-15/h4-7,11,13H,8-10H2,1-3H3/t13-/m1/s1
• InChIKey: RGYODCIDAMCWCF-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methylacetamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.3389
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.225108
• LogD (pH = 7.4): 2.225158
• Log P: 2.2251587
• 摩尔折射率: 90.0388 cm^3
• 极化性: 36.43352 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.26
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5