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

• ChemBase编号: 329793
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(c2c(CN(Cc3cc(c(cc3)O)OCC)CC2)cnc1C)CNC(=O)c1occc1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C
• InChI: InChI=1S/C24H27N3O4/c1-3-30-23-11-17(6-7-21(23)28)14-27-9-8-19-18(15-27)12-25-16(2)20(19)13-26-24(29)22-5-4-10-31-22/h4-7,10-12,28H,3,8-9,13-15H2,1-2H3,(H,26,29)
• InChIKey: FMKCZJQUKIDWAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.918048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22366267
• LogD (pH = 7.4): 1.9471016
• Log P: 2.3473094
• 摩尔折射率: 119.1288 cm^3
• 极化性: 44.975353 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: 2.55
• LOG S: -4.44
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 5