N,N-dimethyl-5-{2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 708004
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1Cc2c(sc(c2)C(=O)N(C)C)CC1
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N1CCc2c(C1)cc(s2)C(=O)N(C)C)C
• InChI: InChI=1S/C18H25N3O4S/c1-11(2)13-10-25-18(24)21(13)9-16(22)20-6-5-14-12(8-20)7-15(26-14)17(23)19(3)4/h7,11,13H,5-6,8-10H2,1-4H3/t13-/m1/s1
• InChIKey: MRABZVIGTTWELJ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-{2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]acetyl}-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-{[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]acetyl}-N,N-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.325367
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3949679
• LogD (pH = 7.4): 1.3949679
• Log P: 1.3949679
• 摩尔折射率: 98.6069 cm^3
• 极化性: 37.526894 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.06
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4