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

• ChemBase编号: 621672
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: N1(Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1)C(Cc1cc(c(cc1)O)OC)C
• Canonical SMILES: COc1cc(ccc1O)CC(N1CCc2c(C1)cnc(c2CNC(=O)/C=C/c1ccccc1)C)C
• InChI: InChI=1S/C29H33N3O3/c1-20(15-23-9-11-27(33)28(16-23)35-3)32-14-13-25-24(19-32)17-30-21(2)26(25)18-31-29(34)12-10-22-7-5-4-6-8-22/h4-12,16-17,20,33H,13-15,18-19H2,1-3H3,(H,31,34)/b12-10+
• InChIKey: UHFPODWOQSDIBD-ZRDIBKRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.223947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.625735
• LogD (pH = 7.4): 3.4460392
• Log P: 4.1407485
• 摩尔折射率: 140.9088 cm^3
• 极化性: 53.604767 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 3.86
• LOG S: -4.96
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7