N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 764679
• 分子式: C26H28ClN3O3
• 平均质量: 465.97182
• 单一同位素质量: 465.18191945
• SMILES: c1(oc(cc1)COC)C(=O)NCc1c2c(CN(C/C(=C/c3ccccc3)/Cl)CC2)cnc1C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C26H28ClN3O3/c1-18-24(14-29-26(31)25-9-8-22(33-25)17-32-2)23-10-11-30(15-20(23)13-28-18)16-21(27)12-19-6-4-3-5-7-19/h3-9,12-13H,10-11,14-17H2,1-2H3,(H,29,31)/b21-12-
• InChIKey: ZKFLPWVVJBZNLZ-MTJSOVHGSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-({7-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.737955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2358881
• LogD (pH = 7.4): 2.83921
• Log P: 3.0941947
• 摩尔折射率: 132.4155 cm^3
• 极化性: 49.72186 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 3.77
• LOG S: -5.56
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7