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

• ChemBase编号: 692442
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c1(c2c(CN(Cc3cc(c(cc3)O)OCC)CC2)cnc1C)CNC(=O)CCOc1ccccc1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCc2c(C1)cnc(c2CNC(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C28H33N3O4/c1-3-34-27-15-21(9-10-26(27)32)18-31-13-11-24-22(19-31)16-29-20(2)25(24)17-30-28(33)12-14-35-23-7-5-4-6-8-23/h4-10,15-16,32H,3,11-14,17-19H2,1-2H3,(H,30,33)
• InChIKey: ZEOAWXMYLIIDAA-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)-3-phenoxypropanamide
• IUPAC传统名: N-({7-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide
• 别名: N-{[7-(3-ethoxy-4-hydroxybenzyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 9.918086
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0631495
• LogD (pH = 7.4): 2.7865953
• Log P: 3.1868048
• 摩尔折射率: 136.7289 cm^3
• 极化性: 52.673466 Å^3
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.9
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 8