1-ethyl-N-(2-methoxyethyl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 468165
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cn(CC)c2c(c1=O)ccc(n2)C)Cc1cccs1
• InChI: InChI=1S/C20H23N3O3S/c1-4-22-13-17(18(24)16-8-7-14(2)21-19(16)22)20(25)23(9-10-26-3)12-15-6-5-11-27-15/h5-8,11,13H,4,9-10,12H2,1-3H3
• InChIKey: INFVYGUTQWRGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-methoxyethyl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(2-methoxyethyl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)-1,8-naphthyridine-3-carboxamide
• 别名: 1-ethyl-N-(2-methoxyethyl)-7-methyl-4-oxo-N-(2-thienylmethyl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.4029183
• LogD (pH = 7.4): 2.4679601
• Log P: 2.468857
• 摩尔折射率: 106.9861 cm^3
• 极化性: 40.000267 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 0.75
• LOG S: -2.65
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4