N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 460754
• 分子式: C16H19NO4S2
• 平均质量: 353.45636
• 单一同位素质量: 353.07555009
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1scc2c1OCCO2)Cc1sccc1C
• InChI: InChI=1S/C16H19NO4S2/c1-11-3-8-22-13(11)9-17(4-5-19-2)16(18)15-14-12(10-23-15)20-6-7-21-14/h3,8,10H,4-7,9H2,1-2H3
• InChIKey: FXOAMRNMLMCGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8010526
• LogD (pH = 7.4): 2.8010526
• Log P: 2.8010526
• 摩尔折射率: 90.3643 cm^3
• 极化性: 34.2974 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6