1-[(3-methoxyphenyl)methyl]-3-phenyl-6-(1,3-thiazole-5-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 693158
• 分子式: C26H23N3O3S
• 平均质量: 457.54412
• 单一同位素质量: 457.14601261
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1scnc1)C2)c1ccccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c2CCN(Cc2cc(c1=O)c1ccccc1)C(=O)c1cncs1
• InChI: InChI=1S/C26H23N3O3S/c1-32-21-9-5-6-18(12-21)15-29-23-10-11-28(26(31)24-14-27-17-33-24)16-20(23)13-22(25(29)30)19-7-3-2-4-8-19/h2-9,12-14,17H,10-11,15-16H2,1H3
• InChIKey: ZRGZJHAUYZSLFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-3-phenyl-6-(1,3-thiazole-5-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-3-phenyl-6-(1,3-thiazole-5-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(3-methoxybenzyl)-3-phenyl-6-(1,3-thiazol-5-ylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7527604
• LogD (pH = 7.4): 2.7527647
• Log P: 2.7527647
• 摩尔折射率: 130.1545 cm^3
• 极化性: 48.569405 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.82
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4