3-(3-acetylphenyl)-6-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 505567
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C2)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCc2c(C1)cc(c(=O)n2C)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C28H28N4O3/c1-19(33)20-5-4-6-21(15-20)25-16-22-17-31(13-11-26(22)30(2)28(25)34)18-27-29-12-14-32(27)23-7-9-24(35-3)10-8-23/h4-10,12,14-16H,11,13,17-18H2,1-3H3
• InChIKey: NUMNTVDCTGIYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetylphenyl)-6-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-acetylphenyl)-6-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-6-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.9946575
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7976893
• LogD (pH = 7.4): 2.2623584
• Log P: 2.2744422
• 摩尔折射率: 147.8985 cm^3
• 极化性: 52.538177 Å^3
• 极化表面积: 67.67 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: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.94
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5