N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-4-phenylbenzamide

• ChemBase编号: 367847
• 分子式: C30H28N2O3
• 平均质量: 464.55492
• 单一同位素质量: 464.20999277
• SMILES: N(C(=O)c1ccc(cc1)c1ccccc1)(C1CC1)Cc1cc(OCc2ccncc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccncc1)CN(C(=O)c1ccc(cc1)c1ccccc1)C1CC1
• InChI: InChI=1S/C30H28N2O3/c1-34-28-14-7-23(19-29(28)35-21-22-15-17-31-18-16-22)20-32(27-12-13-27)30(33)26-10-8-25(9-11-26)24-5-3-2-4-6-24/h2-11,14-19,27H,12-13,20-21H2,1H3
• InChIKey: HDBTVTREJNBWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-4-phenylbenzamide
• 别名: N-cyclopropyl-N-[4-methoxy-3-(4-pyridinylmethoxy)benzyl]-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.195687
• LogD (pH = 7.4): 5.298431
• Log P: 5.299959
• 摩尔折射率: 137.2719 cm^3
• 极化性: 54.106647 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -6.33
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8