N-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-4-phenyl-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 593206
• 分子式: C32H32N2O3
• 平均质量: 492.60808
• 单一同位素质量: 492.24129289
• SMILES: N(C(=O)c1ccc(cc1)c1ccccc1)(Cc1cc(OC2CCCC2)c(cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1OC1CCCC1)CN(C(=O)c1ccc(cc1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C32H32N2O3/c1-36-30-16-11-25(21-31(30)37-29-9-5-6-10-29)23-34(22-24-17-19-33-20-18-24)32(35)28-14-12-27(13-15-28)26-7-3-2-4-8-26/h2-4,7-8,11-21,29H,5-6,9-10,22-23H2,1H3
• InChIKey: IADTYXDLSVOZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-4-phenyl-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-4-phenyl-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-[3-(cyclopentyloxy)-4-methoxybenzyl]-N-(4-pyridinylmethyl)-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.0794992
• LogD (pH = 7.4): 6.187477
• Log P: 6.189097
• 摩尔折射率: 146.4739 cm^3
• 极化性: 57.8006 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: 5.46
• LOG S: -7.06
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8