3-(3-acetylphenyl)-6-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 510863
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C2)C/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(/C=C/CN2CCc3c(C2)cc(c(=O)n3C)c2cccc(c2)C(=O)C)ccc1O
• InChI: InChI=1S/C27H28N2O4/c1-18(30)20-7-4-8-21(15-20)23-16-22-17-29(13-11-24(22)28(2)27(23)32)12-5-6-19-9-10-25(31)26(14-19)33-3/h4-10,14-16,31H,11-13,17H2,1-3H3/b6-5+
• InChIKey: XHCQEQHRNOFVLX-AATRIKPKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.992289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5679121
• LogD (pH = 7.4): 2.6724892
• Log P: 2.7444618
• 摩尔折射率: 132.9226 cm^3
• 极化性: 49.572727 Å^3
• 极化表面积: 70.08 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: 2.97
• LOG S: -5.01
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 5