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

• ChemBase编号: 693521
• 分子式: C28H29N3O
• 平均质量: 423.54936
• 单一同位素质量: 423.23106256
• SMILES: N1(C2Cc3c(C2)cccc3)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCc1c(C)ncc2c1CCN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H29N3O/c1-20-27(18-30-28(32)12-11-21-7-3-2-4-8-21)26-13-14-31(19-24(26)17-29-20)25-15-22-9-5-6-10-23(22)16-25/h2-12,17,25H,13-16,18-19H2,1H3,(H,30,32)/b12-11+
• InChIKey: HNXXOMZLQAFCIW-VAWYXSNFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.500592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8151098
• LogD (pH = 7.4): 3.628924
• Log P: 4.2850657
• 摩尔折射率: 131.0257 cm^3
• 极化性: 49.710114 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.38
• LOG S: -6.63
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5