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

• ChemBase编号: 356625
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: c1(CC(=O)N2Cc3c(c(CNC(=O)/C=C/c4ccccc4)c(nc3)C)CC2)c(onc1C)C
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1c(C)noc1C)/C=C/c1ccccc1
• InChI: InChI=1S/C26H28N4O3/c1-17-24(15-28-25(31)10-9-20-7-5-4-6-8-20)22-11-12-30(16-21(22)14-27-17)26(32)13-23-18(2)29-33-19(23)3/h4-10,14H,11-13,15-16H2,1-3H3,(H,28,31)/b10-9+
• InChIKey: IJUORPBKYMXRLZ-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7581195
• LogD (pH = 7.4): 1.9263129
• Log P: 1.9289869
• 摩尔折射率: 128.8546 cm^3
• 极化性: 47.973743 Å^3
• 极化表面积: 88.33 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: 3.17
• LOG S: -6.29
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6