4-{3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 842404
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C21H26N4O3/c1-2-15-13-22-23-21(15)16-7-10-24(11-8-16)19(26)9-12-25-17-5-3-4-6-18(17)28-14-20(25)27/h3-6,13,16H,2,7-12,14H2,1H3,(H,22,23)
• InChIKey: LESRLIMJCGADLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.3493584
• LogD (pH = 7.4): 1.3494945
• Log P: 1.3494962
• 摩尔折射率: 106.4103 cm^3
• 极化性: 40.391537 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.280215
• 质子受体: 4