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

• ChemBase编号: 648467
• 分子式: C32H32N2O4
• 平均质量: 508.60748
• 单一同位素质量: 508.23620751
• SMILES: N(C(=O)c1nc2c(cc1)cccc2)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)c1ccc2c(n1)cccc2)CC1CCCO1
• InChI: InChI=1S/C32H32N2O4/c1-36-31-17-22(12-15-30(31)38-27-18-24-8-2-3-9-25(24)19-27)20-34(21-26-10-6-16-37-26)32(35)29-14-13-23-7-4-5-11-28(23)33-29/h2-5,7-9,11-15,17,26-27H,6,10,16,18-21H2,1H3
• InChIKey: VCULEYRGNATLCR-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)quinoline-2-carboxamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.7552485
• LogD (pH = 7.4): 5.755253
• Log P: 5.755253
• 摩尔折射率: 146.6202 cm^3
• 极化性: 57.829365 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 5.44
• LOG S: -6.95
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7