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

• ChemBase编号: 454040
• 分子式: C29H37NO4
• 平均质量: 463.60838
• 单一同位素质量: 463.27225867
• SMILES: N(C(=O)C1CCCCC1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)C1CCCCC1)CC1CCCO1
• InChI: InChI=1S/C29H37NO4/c1-32-28-16-21(13-14-27(28)34-26-17-23-10-5-6-11-24(23)18-26)19-30(20-25-12-7-15-33-25)29(31)22-8-3-2-4-9-22/h5-6,10-11,13-14,16,22,25-26H,2-4,7-9,12,15,17-20H2,1H3
• InChIKey: SWUYIGFMZUZEIR-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-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.4710746
• LogD (pH = 7.4): 5.4710755
• Log P: 5.4710755
• 摩尔折射率: 133.6026 cm^3
• 极化性: 52.135906 Å^3
• 极化表面积: 48.0 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: 5.54
• LOG S: -6.39
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7