N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 374066
• 分子式: C23H26N2O2S
• 平均质量: 394.52974
• 单一同位素质量: 394.17149908
• SMILES: C(=O)(N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1)Cc1cscc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)Cc1cscc1)Cc1ccncc1)C
• InChI: InChI=1S/C23H26N2O2S/c1-18(2)16-27-22-5-3-19(4-6-22)14-25(15-20-7-10-24-11-8-20)23(26)13-21-9-12-28-17-21/h3-12,17-18H,13-16H2,1-2H3
• InChIKey: DCFVWQMRMBATPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.240151
• LogD (pH = 7.4): 4.3481317
• Log P: 4.3497515
• 摩尔折射率: 113.3627 cm^3
• 极化性: 43.87464 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.23
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8