7-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 468058
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc3c(NC(=O)CO3)cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C18H21N5O4/c1-2-23-16(20-21-18(23)26)11-5-7-22(8-6-11)17(25)12-3-4-13-14(9-12)27-10-15(24)19-13/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,24)(H,21,26)
• InChIKey: TVTFMWZKJBEFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 7-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 7-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 10.452734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3696837
• LogD (pH = 7.4): 0.36933154
• Log P: 0.36968833
• 摩尔折射率: 98.246 cm^3
• 极化性: 36.28945 Å^3
• 极化表面积: 103.34 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: 2
• Log P: 0.34
• LOG S: -3.5
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 3