1-ethyl-N-[(4-fluorophenyl)methyl]-7-methyl-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 858060
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cn(CC)c2c(c1=O)ccc(n2)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O2/c1-4-12-26(13-16-7-9-17(23)10-8-16)22(28)19-14-25(5-2)21-18(20(19)27)11-6-15(3)24-21/h4,6-11,14H,1,5,12-13H2,2-3H3
• InChIKey: CKSDMGJQZOTYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-fluorophenyl)methyl]-7-methyl-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-fluorophenyl)methyl]-7-methyl-4-oxo-N-(prop-2-en-1-yl)-1,8-naphthyridine-3-carboxamide
• 别名: N-allyl-1-ethyl-N-(4-fluorobenzyl)-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): 3.410965
• LogD (pH = 7.4): 3.476006
• Log P: 3.476903
• 摩尔折射率: 108.4318 cm^3
• 极化性: 40.046154 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.55
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6