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

• ChemBase编号: 674583
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cn(CC)c2c(c1=O)ccc(n2)C)Cc1ccco1
• InChI: InChI=1S/C21H25N3O3/c1-4-6-11-24(13-16-8-7-12-27-16)21(26)18-14-23(5-2)20-17(19(18)25)10-9-15(3)22-20/h7-10,12,14H,4-6,11,13H2,1-3H3
• InChIKey: PTAFPWABJQYAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-ethyl-N-(furan-2-ylmethyl)-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: N-butyl-1-ethyl-N-(furan-2-ylmethyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
• 别名: N-butyl-1-ethyl-N-(2-furylmethyl)-7-methyl-4-oxo-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): 2.9211578
• LogD (pH = 7.4): 2.9861999
• Log P: 2.987097
• 摩尔折射率: 105.3172 cm^3
• 极化性: 39.342106 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 1.7
• LOG S: -3.33
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 7