N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-4-phenyl-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 820734
• 分子式: C36H32N2O3
• 平均质量: 540.65088
• 单一同位素质量: 540.24129289
• SMILES: N(C(=O)c1ccc(cc1)c1ccccc1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)c1ccc(cc1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C36H32N2O3/c1-40-35-21-27(11-16-34(35)41-33-22-31-9-5-6-10-32(31)23-33)25-38(24-26-17-19-37-20-18-26)36(39)30-14-12-29(13-15-30)28-7-3-2-4-8-28/h2-21,33H,22-25H2,1H3
• InChIKey: XOQHCNAMMQEOOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-4-phenyl-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-4-phenyl-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-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): 6.8375874
• LogD (pH = 7.4): 6.945565
• Log P: 6.9471846
• 摩尔折射率: 162.4081 cm^3
• 极化性: 63.576202 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: 5.97
• LOG S: -7.67
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8