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

• ChemBase编号: 773184
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)Cn2c(=O)oc3c2cccc3)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H23N5O4/c1-3-23-17(20-21(2)18(23)26)13-8-10-22(11-9-13)16(25)12-24-14-6-4-5-7-15(14)28-19(24)27/h4-7,13H,3,8-12H2,1-2H3
• InChIKey: MFXWKAZWLMKISP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.193456
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85484356
• LogD (pH = 7.4): 0.85484356
• Log P: 0.85484356
• 摩尔折射率: 100.5261 cm^3
• 极化性: 38.31771 Å^3
• 极化表面积: 85.76 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: 0
• Log P: -0.37
• LOG S: -3.0
• 极化表面积: 95.27 Å^2
• 可自由旋转的化学键: 4