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

• ChemBase编号: 604125
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c1(c2c(CN(Cc3c(c(OC)ccc3)O)CC2)cnc1C)CNC(=O)c1occc1
• Canonical SMILES: COc1cccc(c1O)CN1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C
• InChI: InChI=1S/C23H25N3O4/c1-15-19(12-25-23(28)21-7-4-10-30-21)18-8-9-26(14-17(18)11-24-15)13-16-5-3-6-20(29-2)22(16)27/h3-7,10-11,27H,8-9,12-14H2,1-2H3,(H,25,28)
• InChIKey: BHMRTPLIOQCQBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.241834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39047858
• LogD (pH = 7.4): 1.357111
• Log P: 1.7283993
• 摩尔折射率: 114.3802 cm^3
• 极化性: 43.13741 Å^3
• 极化表面积: 87.83 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: 2
• Log P: 1.97
• LOG S: -3.61
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 5