N-({7-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide

• ChemBase编号: 330748
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(c2c(CN(CC2)C/C=C/c2cc(c(cc2)O)OC)cnc1C)CNC(=O)c1occc1
• Canonical SMILES: COc1cc(/C=C/CN2CCc3c(C2)cnc(c3CNC(=O)c2ccco2)C)ccc1O
• InChI: InChI=1S/C25H27N3O4/c1-17-21(15-27-25(30)23-6-4-12-32-23)20-9-11-28(16-19(20)14-26-17)10-3-5-18-7-8-22(29)24(13-18)31-2/h3-8,12-14,29H,9-11,15-16H2,1-2H3,(H,27,30)/b5-3+
• InChIKey: IZGHCNZVKTUCGY-HWKANZROSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.995403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23697329
• LogD (pH = 7.4): 2.0302503
• Log P: 2.6004171
• 摩尔折射率: 124.6988 cm^3
• 极化性: 46.64636 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.76
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6