2-methoxy-N-(2-methoxyethyl)-4-methyl-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 823855
• 分子式: C17H21NO3S
• 平均质量: 319.41854
• 单一同位素质量: 319.12421454
• SMILES: c1(C(=O)N(Cc2sccc2)CCOC)c(cc(cc1)C)OC
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1OC)C)Cc1cccs1
• InChI: InChI=1S/C17H21NO3S/c1-13-6-7-15(16(11-13)21-3)17(19)18(8-9-20-2)12-14-5-4-10-22-14/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: CXBVRPLCYXVVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(2-methoxyethyl)-4-methyl-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: 2-methoxy-N-(2-methoxyethyl)-4-methyl-N-(thiophen-2-ylmethyl)benzamide
• 别名: 2-methoxy-N-(2-methoxyethyl)-4-methyl-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2173674
• LogD (pH = 7.4): 3.2173674
• Log P: 3.2173674
• 摩尔折射率: 88.9802 cm^3
• 极化性: 33.756847 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.37
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7