2-methoxy-2-phenyl-N-{1-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 391709
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(n2c(NC(=O)C(c3ccccc3)OC)ccn2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C24H29N5O4/c1-3-7-19-16-20(27-33-19)24(31)28-14-11-18(12-15-28)29-21(10-13-25-29)26-23(30)22(32-2)17-8-5-4-6-9-17/h4-6,8-10,13,16,18,22H,3,7,11-12,14-15H2,1-2H3,(H,26,30)
• InChIKey: LMLFRUYZAWINHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-N-{1-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-methoxy-2-phenyl-N-{2-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}acetamide
• 别名: 2-methoxy-2-phenyl-N-(1-{1-[(5-propyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5152683
• LogD (pH = 7.4): 2.5153353
• Log P: 2.5153382
• 摩尔折射率: 135.6265 cm^3
• 极化性: 46.533134 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.33
• LOG S: -6.13
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5