3-{[(3,4-dimethoxyphenyl)methyl]amino}-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 840615
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: C(=O)(NCc1sccc1)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC(=O)NCc2cccs2)ccc1OC
• InChI: InChI=1S/C17H22N2O3S/c1-21-15-6-5-13(10-16(15)22-2)11-18-8-7-17(20)19-12-14-4-3-9-23-14/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,19,20)
• InChIKey: PIZRGCJAMLKWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3,4-dimethoxyphenyl)methyl]amino}-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-{[(3,4-dimethoxyphenyl)methyl]amino}-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[(3,4-dimethoxybenzyl)amino]-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.947658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0075512
• LogD (pH = 7.4): 0.52484494
• Log P: 1.9853361
• 摩尔折射率: 91.2378 cm^3
• 极化性: 35.556072 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.43
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 9