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

• ChemBase编号: 538559
• 分子式: C30H34N2O3
• 平均质量: 470.60256
• 单一同位素质量: 470.25694296
• SMILES: N(C(=O)C1CCCCC1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C30H34N2O3/c1-34-29-17-23(11-12-28(29)35-27-18-25-9-5-6-10-26(25)19-27)21-32(20-22-13-15-31-16-14-22)30(33)24-7-3-2-4-8-24/h5-6,9-17,24,27H,2-4,7-8,18-21H2,1H3
• InChIKey: GMSFVTXEQXSGBF-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}-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(4-pyridinylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.4496865
• LogD (pH = 7.4): 5.5576677
• Log P: 5.559287
• 摩尔折射率: 137.8036 cm^3
• 极化性: 53.506775 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -5.83
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7