N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 632702
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)C(NC(=O)c1cccs1)(C)C)C
• InChI: InChI=1S/C18H22N2O3S/c1-12(13-7-5-8-14(11-13)23-4)19-17(22)18(2,3)20-16(21)15-9-6-10-24-15/h5-12H,1-4H3,(H,19,22)(H,20,21)/t12-/m1/s1
• InChIKey: LALORSDERPFBKS-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.539878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8400674
• LogD (pH = 7.4): 2.8400671
• Log P: 2.8400674
• 摩尔折射率: 94.4283 cm^3
• 极化性: 36.214092 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.92
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6