3,4-dimethoxy-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 447113
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: N(C(=O)c1cc(c(cc1)OC)OC)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C26H30N2O4/c1-19(2)18-32-23-8-5-20(6-9-23)16-28(17-21-11-13-27-14-12-21)26(29)22-7-10-24(30-3)25(15-22)31-4/h5-15,19H,16-18H2,1-4H3
• InChIKey: HHFCVNFSXIHFRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.164204
• LogD (pH = 7.4): 4.272182
• Log P: 4.2738013
• 摩尔折射率: 125.1319 cm^3
• 极化性: 48.203415 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.88
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7