N-(2-methoxyethyl)-6,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 383634
• 分子式: C16H24N2O3S2
• 平均质量: 356.50336
• 单一同位素质量: 356.12283464
• SMILES: N1C(C(=O)N(Cc2sc(cc2)C)CCOC)CSC(C1=O)(C)C
• Canonical SMILES: COCCN(C(=O)C1CSC(C(=O)N1)(C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C16H24N2O3S2/c1-11-5-6-12(23-11)9-18(7-8-21-4)14(19)13-10-22-16(2,3)15(20)17-13/h5-6,13H,7-10H2,1-4H3,(H,17,20)
• InChIKey: MNDPGBIUTFTIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-6,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-6,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide
• 别名: N-(2-methoxyethyl)-6,6-dimethyl-N-[(5-methyl-2-thienyl)methyl]-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.198106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9438703
• LogD (pH = 7.4): 1.9438097
• Log P: 1.943871
• 摩尔折射率: 94.332 cm^3
• 极化性: 36.49201 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6