2-amino-6-butanoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 863336
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)CCC)N)C#N)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(c1ccc3c(c1)OCCO3)c(c(n2)N)C#N
• InChI: InChI=1S/C21H22N4O3/c1-2-3-19(26)25-7-6-16-15(12-25)20(14(11-22)21(23)24-16)13-4-5-17-18(10-13)28-9-8-27-17/h4-5,10H,2-3,6-9,12H2,1H3,(H2,23,24)
• InChIKey: SLVYJEBRODXJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-butanoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-butanoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-butyryl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.255947
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9197012
• LogD (pH = 7.4): 1.9206544
• Log P: 1.9206666
• 摩尔折射率: 105.5038 cm^3
• 极化性: 41.02176 Å^3
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.54
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 3