(2E)-N-{[7-(2,3-dihydro-1-benzofuran-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide

• ChemBase编号: 554079
• 分子式: C28H27N3O3
• 平均质量: 453.53228
• 单一同位素质量: 453.20524174
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)C1Cc2c(O1)cccc2)/C=C/c1ccccc1
• InChI: InChI=1S/C28H27N3O3/c1-19-24(17-30-27(32)12-11-20-7-3-2-4-8-20)23-13-14-31(18-22(23)16-29-19)28(33)26-15-21-9-5-6-10-25(21)34-26/h2-12,16,26H,13-15,17-18H2,1H3,(H,30,32)/b12-11+
• InChIKey: UDGHCECHDAASHC-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[7-(2,3-dihydro-1-benzofuran-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-N-{[7-(2,3-dihydro-1-benzofuran-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide
• 别名: (2E)-N-{[7-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylacrylamide

理论计算性质

JChem

• Acid pKa: 15.062651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9971015
• LogD (pH = 7.4): 3.1652453
• Log P: 3.1679184
• 摩尔折射率: 131.9665 cm^3
• 极化性: 50.254517 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 3.09
• LOG S: -6.25
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5