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

• ChemBase编号: 357723
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N1Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C26H29N3O6/c1-16-21(13-28-25(30)23-9-8-18(35-23)15-32-2)19-10-11-29(14-17(19)12-27-16)26(31)20-6-5-7-22(33-3)24(20)34-4/h5-9,12H,10-11,13-15H2,1-4H3,(H,28,30)
• InChIKey: NARSGEYETJTSRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dimethoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-(2,3-dimethoxybenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(2,3-dimethoxybenzoyl)-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: 13.785323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1179758
• LogD (pH = 7.4): 1.2860961
• Log P: 1.288769
• 摩尔折射率: 130.6362 cm^3
• 极化性: 49.014 Å^3
• 极化表面积: 103.13 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: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -5.33
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 5