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

• ChemBase编号: 369171
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(=O)C(N2CCOCC2)C)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C26H32N4O3/c1-19-24(17-28-25(31)9-8-21-6-4-3-5-7-21)23-10-11-30(18-22(23)16-27-19)26(32)20(2)29-12-14-33-15-13-29/h3-9,16,20H,10-15,17-18H2,1-2H3,(H,28,31)/b9-8+
• InChIKey: MODZPCMMNGYZFD-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.315169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9489369
• LogD (pH = 7.4): 1.6257457
• Log P: 1.6409324
• 摩尔折射率: 129.9469 cm^3
• 极化性: 49.569523 Å^3
• 极化表面积: 74.77 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: 2.13
• LOG S: -3.7
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6