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

• ChemBase编号: 820140
• 分子式: C22H24N2O2S
• 平均质量: 380.50316
• 单一同位素质量: 380.15584902
• SMILES: N(C(=O)c1sccc1)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)c1cccs1)Cc1ccncc1)C
• InChI: InChI=1S/C22H24N2O2S/c1-17(2)16-26-20-7-5-18(6-8-20)14-24(15-19-9-11-23-12-10-19)22(25)21-4-3-13-27-21/h3-13,17H,14-16H2,1-2H3
• InChIKey: PCHQAYIEHOPCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: N-(4-isobutoxybenzyl)-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): 4.3924284
• LogD (pH = 7.4): 4.500406
• Log P: 4.502025
• 摩尔折射率: 109.0954 cm^3
• 极化性: 41.834255 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.98
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7