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

• ChemBase编号: 339348
• 分子式: C33H34N2O3
• 平均质量: 506.63466
• 单一同位素质量: 506.25694296
• SMILES: N(C(=O)c1ccc(c2ccc(cc2)C)cc1)(Cc1cc(OC2CCCC2)c(cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1OC1CCCC1)CN(C(=O)c1ccc(cc1)c1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C33H34N2O3/c1-24-7-10-27(11-8-24)28-12-14-29(15-13-28)33(36)35(22-25-17-19-34-20-18-25)23-26-9-16-31(37-2)32(21-26)38-30-5-3-4-6-30/h7-21,30H,3-6,22-23H2,1-2H3
• InChIKey: QYRGDXKZVHWEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-4-(4-methylphenyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-4-(4-methylphenyl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-[3-(cyclopentyloxy)-4-methoxybenzyl]-4'-methyl-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): 6.592921
• LogD (pH = 7.4): 6.7008986
• Log P: 6.702518
• 摩尔折射率: 151.5151 cm^3
• 极化性: 59.565533 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: 5.96
• LOG S: -7.66
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8