N-[4-({1-[(3-methoxyphenyl)methyl]-2-oxo-3-phenyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl}methyl)phenyl]acetamide

• ChemBase编号: 784719
• 分子式: C31H31N3O3
• 平均质量: 493.59614
• 单一同位素质量: 493.23654187
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1ccc(NC(=O)C)cc1)c1ccccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c2CCN(Cc2cc(c1=O)c1ccccc1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C31H31N3O3/c1-22(35)32-27-13-11-23(12-14-27)19-33-16-15-30-26(21-33)18-29(25-8-4-3-5-9-25)31(36)34(30)20-24-7-6-10-28(17-24)37-2/h3-14,17-18H,15-16,19-21H2,1-2H3,(H,32,35)
• InChIKey: ACRLFTSRCQEHNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({1-[(3-methoxyphenyl)methyl]-2-oxo-3-phenyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({1-[(3-methoxyphenyl)methyl]-2-oxo-3-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[1-(3-methoxybenzyl)-2-oxo-3-phenyl-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8178409
• LogD (pH = 7.4): 3.4688332
• Log P: 3.8426473
• 摩尔折射率: 149.6959 cm^3
• 极化性: 56.202473 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.92
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6