N-[4-({methyl[(3-methylthiophen-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 580119
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(c(ccs1)C)CN(C(=O)COc1ccc(NC(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C18H22N2O3S/c1-4-17(21)19-14-5-7-15(8-6-14)23-12-18(22)20(3)11-16-13(2)9-10-24-16/h5-10H,4,11-12H2,1-3H3,(H,19,21)
• InChIKey: MCYPIBHETOKTEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({methyl[(3-methylthiophen-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({methyl[(3-methylthiophen-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[4-(2-{methyl[(3-methyl-2-thienyl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.760488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0229895
• LogD (pH = 7.4): 3.0229895
• Log P: 3.0229895
• 摩尔折射率: 96.255 cm^3
• 极化性: 36.3177 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.08
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7