6-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 407306
• 分子式: C27H27N3O4
• 平均质量: 457.52098
• 单一同位素质量: 457.20015636
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1oc(cc1)CO)c1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)Cc1ccc(o1)CO
• InChI: InChI=1S/C27H27N3O4/c1-33-22-7-4-5-19(13-22)25-14-20-15-29(17-23-8-9-24(18-31)34-23)12-10-26(20)30(27(25)32)16-21-6-2-3-11-28-21/h2-9,11,13-14,31H,10,12,15-18H2,1H3
• InChIKey: HCKOYWTWGAZJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-{[5-(hydroxymethyl)-2-furyl]methyl}-3-(3-methoxyphenyl)-1-(2-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.726006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14514954
• LogD (pH = 7.4): 1.5317236
• Log P: 1.6816344
• 摩尔折射率: 131.2381 cm^3
• 极化性: 49.726715 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.37
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 6