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

• ChemBase编号: 360363
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(c2c(CN(Cc3c(O)cccc3)CC2)cnc1C)CNC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)Cc1ccccc1O)CCOc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c1-19-24(16-28-26(31)12-14-32-22-8-3-2-4-9-22)23-11-13-29(18-21(23)15-27-19)17-20-7-5-6-10-25(20)30/h2-10,15,30H,11-14,16-18H2,1H3,(H,28,31)
• InChIKey: DUQBASUTOPQHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-hydroxyphenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide
• IUPAC传统名: N-({7-[(2-hydroxyphenyl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide
• 别名: N-{[7-(2-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: 8.979436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33541057
• LogD (pH = 7.4): 2.0774183
• Log P: 2.443952
• 摩尔折射率: 125.5171 cm^3
• 极化性: 48.31621 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.13
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8