1-[(3-methoxyphenyl)methyl]-3-phenyl-6-(pyrazine-2-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 778957
• 分子式: C27H24N4O3
• 平均质量: 452.50446
• 单一同位素质量: 452.18484065
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1nccnc1)C2)c1ccccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c2CCN(Cc2cc(c1=O)c1ccccc1)C(=O)c1cnccn1
• InChI: InChI=1S/C27H24N4O3/c1-34-22-9-5-6-19(14-22)17-31-25-10-13-30(27(33)24-16-28-11-12-29-24)18-21(25)15-23(26(31)32)20-7-3-2-4-8-20/h2-9,11-12,14-16H,10,13,17-18H2,1H3
• InChIKey: KYFNYQMFQHQNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-3-phenyl-6-(pyrazine-2-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-3-phenyl-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(3-methoxybenzyl)-3-phenyl-6-(2-pyrazinylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9120378
• LogD (pH = 7.4): 1.9120381
• Log P: 1.9120381
• 摩尔折射率: 130.4762 cm^3
• 极化性: 48.98739 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.33
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4