2-methoxy-N,N-bis(propan-2-yl)-6-[2-(propanamidomethyl)phenyl]benzamide

• ChemBase编号: 413043
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C(=O)(c1c(c2c(CNC(=O)CC)cccc2)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: CCC(=O)NCc1ccccc1c1cccc(c1C(=O)N(C(C)C)C(C)C)OC
• InChI: InChI=1S/C24H32N2O3/c1-7-22(27)25-15-18-11-8-9-12-19(18)20-13-10-14-21(29-6)23(20)24(28)26(16(2)3)17(4)5/h8-14,16-17H,7,15H2,1-6H3,(H,25,27)
• InChIKey: DNZYFYXWKKHMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,N-bis(propan-2-yl)-6-[2-(propanamidomethyl)phenyl]benzamide
• IUPAC传统名: N,N-diisopropyl-2-methoxy-6-[2-(propanamidomethyl)phenyl]benzamide
• 别名: N,N-diisopropyl-3-methoxy-2'-[(propionylamino)methyl]biphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.738146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.952709
• LogD (pH = 7.4): 3.9527092
• Log P: 3.9527092
• 摩尔折射率: 117.4081 cm^3
• 极化性: 46.267845 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.83
• LOG S: -4.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8