6-{2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 424209
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cc2cc3NC(=O)COc3cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C19H23N5O4/c1-2-24-18(21-22-19(24)27)13-5-7-23(8-6-13)17(26)10-12-3-4-15-14(9-12)20-16(25)11-28-15/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,20,25)(H,22,27)
• InChIKey: ARUOTVFSWQAVEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-{2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-{2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 10.475308
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3498494
• LogD (pH = 7.4): 0.34951544
• Log P: 0.34985372
• 摩尔折射率: 102.2974 cm^3
• 极化性: 38.322906 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.54
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 4