N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 763287
• 分子式: C18H23NO4S
• 平均质量: 349.44452
• 单一同位素质量: 349.13477922
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OC)C(COC)C)c1sccc1
• Canonical SMILES: COCC(N(C(=O)c1cccs1)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C18H23NO4S/c1-13(12-21-2)19(18(20)17-6-5-9-24-17)11-14-7-8-15(22-3)16(10-14)23-4/h5-10,13H,11-12H2,1-4H3
• InChIKey: BRZYQTVHJLVIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)thiophene-2-carboxamide
• 别名: N-(3,4-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9628496
• LogD (pH = 7.4): 2.9628496
• Log P: 2.9628496
• 摩尔折射率: 94.821 cm^3
• 极化性: 36.381405 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.05
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8