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

• ChemBase编号: 324476
• 分子式: C28H29N5O
• 平均质量: 451.56276
• 单一同位素质量: 451.23721057
• SMILES: c1(nc2c(n1C)cccc2)CN1Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)Cc1nc2c(n1C)cccc2)/C=C/c1ccccc1
• InChI: InChI=1S/C28H29N5O/c1-20-24(17-30-28(34)13-12-21-8-4-3-5-9-21)23-14-15-33(18-22(23)16-29-20)19-27-31-25-10-6-7-11-26(25)32(27)2/h3-13,16H,14-15,17-19H2,1-2H3,(H,30,34)/b13-12+
• InChIKey: RWEZGFJOVRTBAY-OUKQBFOZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.413767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1092117
• LogD (pH = 7.4): 3.385026
• Log P: 3.4798496
• 摩尔折射率: 136.4251 cm^3
• 极化性: 52.995724 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.09
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6