2-amino-6-benzoyl-4-(3-ethyl-1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 665902
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c12c(c3onc(c3)CC)c(c(nc1CCN(C2)C(=O)c1ccccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1onc(c1)CC)CN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-2-14-10-18(28-25-14)19-15(11-22)20(23)24-17-8-9-26(12-16(17)19)21(27)13-6-4-3-5-7-13/h3-7,10H,2,8-9,12H2,1H3,(H2,23,24)
• InChIKey: TVNGAACIGGZAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-benzoyl-4-(3-ethyl-1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-benzoyl-4-(3-ethyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-benzoyl-4-(3-ethylisoxazol-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.861343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.233034
• LogD (pH = 7.4): 2.2330563
• Log P: 2.2330565
• 摩尔折射率: 106.5269 cm^3
• 极化性: 40.168568 Å^3
• 极化表面积: 109.04 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: 1.94
• LOG S: -3.84
• 极化表面积: 109.04 Å^2
• 可自由旋转的化学键: 3