5-(methoxymethyl)-N-({7-[2-(2-methoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide

• ChemBase编号: 393432
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: N1(C(=O)Cc2c(OC)cccc2)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C26H29N3O5/c1-17-22(14-28-26(31)24-9-8-20(34-24)16-32-2)21-10-11-29(15-19(21)13-27-17)25(30)12-18-6-4-5-7-23(18)33-3/h4-9,13H,10-12,14-16H2,1-3H3,(H,28,31)
• InChIKey: NVVDCGLDOCQYHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2557884
• LogD (pH = 7.4): 1.4239322
• Log P: 1.4266057
• 摩尔折射率: 128.2244 cm^3
• 极化性: 48.518078 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.4
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6