6-{[1-(ethoxymethyl)cyclopropyl]methyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 785377
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CC1(CC1)COCC
• Canonical SMILES: CCOCC1(CC1)Cn1ccc2c(c1=O)cc(c(n2)OC)C#N
• InChI: InChI=1S/C17H19N3O3/c1-3-23-11-17(5-6-17)10-20-7-4-14-13(16(20)21)8-12(9-18)15(19-14)22-2/h4,7-8H,3,5-6,10-11H2,1-2H3
• InChIKey: SQAFPMBDWHCWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(ethoxymethyl)cyclopropyl]methyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{[1-(ethoxymethyl)cyclopropyl]methyl}-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-{[1-(ethoxymethyl)cyclopropyl]methyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7345183
• LogD (pH = 7.4): 1.7345184
• Log P: 1.7345184
• 摩尔折射率: 85.8414 cm^3
• 极化性: 32.29103 Å^3
• 极化表面积: 75.45 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: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.03
• 极化表面积: 77.14 Å^2
• 可自由旋转的化学键: 6