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

• ChemBase编号: 339693
• 分子式: C24H25N3O5
• 平均质量: 435.4724
• 单一同位素质量: 435.17942092
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N1Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C
• InChI: InChI=1S/C24H25N3O5/c1-15-19(13-26-23(28)21-8-5-11-32-21)17-9-10-27(14-16(17)12-25-15)24(29)18-6-4-7-20(30-2)22(18)31-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,26,28)
• InChIKey: BQYTYFZTCTXYJF-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}furan-2-carboxamide
• IUPAC传统名: N-{[7-(2,3-dimethoxybenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}furan-2-carboxamide
• 别名: N-{[7-(2,3-dimethoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.93731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.322198
• LogD (pH = 7.4): 1.4903183
• Log P: 1.4929912
• 摩尔折射率: 119.1916 cm^3
• 极化性: 44.629356 Å^3
• 极化表面积: 93.9 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: 1
• Log P: 1.79
• LOG S: -4.94
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 4