1-ethyl-7-methyl-N-(2-methylpropyl)-4-oxo-N-(3-phenylprop-2-yn-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 330763
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: CCn1cc(C(=O)N(CC(C)C)CC#Cc2ccccc2)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C25H27N3O2/c1-5-27-17-22(23(29)21-14-13-19(4)26-24(21)27)25(30)28(16-18(2)3)15-9-12-20-10-7-6-8-11-20/h6-8,10-11,13-14,17-18H,5,15-16H2,1-4H3
• InChIKey: PFXOJMWGGYUYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-7-methyl-N-(2-methylpropyl)-4-oxo-N-(3-phenylprop-2-yn-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-7-methyl-N-(2-methylpropyl)-4-oxo-N-(3-phenylprop-2-yn-1-yl)-1,8-naphthyridine-3-carboxamide
• 别名: 1-ethyl-N-isobutyl-7-methyl-4-oxo-N-(3-phenylprop-2-yn-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.255162
• LogD (pH = 7.4): 4.3202014
• Log P: 4.3210983
• 摩尔折射率: 118.4288 cm^3
• 极化性: 45.053192 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.77
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7