3-methyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 603010
• 分子式: C23H26N2O2S
• 平均质量: 394.52974
• 单一同位素质量: 394.17149908
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)c1sccc1C)Cc1ccncc1)C
• InChI: InChI=1S/C23H26N2O2S/c1-17(2)16-27-21-6-4-19(5-7-21)14-25(15-20-8-11-24-12-9-20)23(26)22-18(3)10-13-28-22/h4-13,17H,14-16H2,1-3H3
• InChIKey: RKZUJFUNCSKQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: N-(4-isobutoxybenzyl)-3-methyl-N-(4-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9058495
• LogD (pH = 7.4): 5.0138273
• Log P: 5.0154467
• 摩尔折射率: 114.1366 cm^3
• 极化性: 43.591896 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.09
• LOG S: -6.1
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7