N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 713945
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: COCC(N(C(=O)C(NC(=O)c1cccs1)(C)C)C)c1ccccn1
• InChI: InChI=1S/C18H23N3O3S/c1-18(2,20-16(22)15-9-7-11-25-15)17(23)21(3)14(12-24-4)13-8-5-6-10-19-13/h5-11,14H,12H2,1-4H3,(H,20,22)
• InChIKey: JRNMKSCLPRVESE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.324637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8212658
• LogD (pH = 7.4): 1.8334619
• Log P: 1.8336198
• 摩尔折射率: 96.5527 cm^3
• 极化性: 37.192078 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.6
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7