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

• ChemBase编号: 392119
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: c1(C(=O)N(Cc2ccc(OCC(C)C)cc2)Cc2ccncc2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C24H28N2O4/c1-18(2)16-29-21-6-4-19(5-7-21)14-26(15-20-10-12-25-13-11-20)24(27)23-9-8-22(30-23)17-28-3/h4-13,18H,14-17H2,1-3H3
• InChIKey: DKZBQJBOUWXXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• 别名: N-(4-isobutoxybenzyl)-5-(methoxymethyl)-N-(4-pyridinylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3355715
• LogD (pH = 7.4): 3.443549
• Log P: 3.4451685
• 摩尔折射率: 116.041 cm^3
• 极化性: 44.41143 Å^3
• 极化表面积: 64.8 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: 2.77
• LOG S: -4.99
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8