N-[2-(2,3-dimethoxyphenyl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 337241
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: C(=O)(NC(C(=O)NCCc1c(c(OC)ccc1)OC)(C)C)c1sccc1
• Canonical SMILES: COc1c(CCNC(=O)C(NC(=O)c2cccs2)(C)C)cccc1OC
• InChI: InChI=1S/C19H24N2O4S/c1-19(2,21-17(22)15-9-6-12-26-15)18(23)20-11-10-13-7-5-8-14(24-3)16(13)25-4/h5-9,12H,10-11H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: VXRZXAQMSBQVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{[2-(2,3-dimethoxyphenyl)ethyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.210727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5544822
• LogD (pH = 7.4): 2.5544822
• Log P: 2.5544822
• 摩尔折射率: 101.2277 cm^3
• 极化性: 38.75509 Å^3
• 极化表面积: 76.66 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: 2
• Log P: 2.22
• LOG S: -3.84
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8