(2E)-N-({7-[2-(4-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 328732
• 分子式: C26H27N3O4S
• 平均质量: 477.57528
• 单一同位素质量: 477.17222736
• SMILES: N1(C(=O)COc2ccc(cc2)OC)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C26H27N3O4S/c1-18-24(15-28-25(30)10-9-22-4-3-13-34-22)23-11-12-29(16-19(23)14-27-18)26(31)17-33-21-7-5-20(32-2)6-8-21/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,28,30)/b10-9+
• InChIKey: CZPBOHUGMCJHEY-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({7-[2-(4-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-({7-[2-(4-methoxyphenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-({7-[(4-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.057834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5004663
• LogD (pH = 7.4): 2.6686106
• Log P: 2.671284
• 摩尔折射率: 132.2647 cm^3
• 极化性: 50.326454 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.64
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7