6,6-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 663428
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1C(=O)C(SCC1C(=O)NCCOc1c2nc(ccc2ccc1)C)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H23N3O3S/c1-12-7-8-13-5-4-6-15(16(13)21-12)25-10-9-20-17(23)14-11-26-19(2,3)18(24)22-14/h4-8,14H,9-11H2,1-3H3,(H,20,23)(H,22,24)
• InChIKey: MYKFLBAVUDWIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5-oxothiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.90277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4131261
• LogD (pH = 7.4): 1.4168594
• Log P: 1.4170296
• 摩尔折射率: 100.898 cm^3
• 极化性: 40.712997 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 1.52
• LOG S: -3.22
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5