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

• ChemBase编号: 315191
• 分子式: C30H27FN2O3
• 平均质量: 482.5453832
• 单一同位素质量: 482.20057095
• SMILES: N(C(=O)c1ccc(c2ccc(cc2)F)cc1)(C1CC1)Cc1cc(OCc2ccncc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccncc1)CN(C(=O)c1ccc(cc1)c1ccc(cc1)F)C1CC1
• InChI: InChI=1S/C30H27FN2O3/c1-35-28-13-2-22(18-29(28)36-20-21-14-16-32-17-15-21)19-33(27-11-12-27)30(34)25-5-3-23(4-6-25)24-7-9-26(31)10-8-24/h2-10,13-18,27H,11-12,19-20H2,1H3
• InChIKey: MYOMKWAYYIGLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(4-fluorophenyl)-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-(4-fluorophenyl)-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}benzamide
• 别名: N-cyclopropyl-4'-fluoro-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): 5.338389
• LogD (pH = 7.4): 5.441133
• Log P: 5.4426613
• 摩尔折射率: 137.4883 cm^3
• 极化性: 53.71142 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: 5.12
• LOG S: -6.7
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8