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

• ChemBase编号: 757630
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1COCC1)C2)c1ccccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c2CCN(Cc2cc(c1=O)c1ccccc1)C(=O)C1COCC1
• InChI: InChI=1S/C27H28N2O4/c1-32-23-9-5-6-19(14-23)16-29-25-10-12-28(26(30)21-11-13-33-18-21)17-22(25)15-24(27(29)31)20-7-3-2-4-8-20/h2-9,14-15,21H,10-13,16-18H2,1H3
• InChIKey: FXMLMUZQPMBHPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2397025
• LogD (pH = 7.4): 2.2397027
• Log P: 2.2397027
• 摩尔折射率: 128.4872 cm^3
• 极化性: 48.72447 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.4
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4