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

• ChemBase编号: 380321
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(n2c(NC(=O)C(c3ccccc3)OC)ccn2)CC1
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1onc(c1)C(C)C)c1ccccc1
• InChI: InChI=1S/C24H29N5O4/c1-16(2)19-15-20(33-27-19)24(31)28-13-10-18(11-14-28)29-21(9-12-25-29)26-23(30)22(32-3)17-7-5-4-6-8-17/h4-9,12,15-16,18,22H,10-11,13-14H2,1-3H3,(H,26,30)
• InChIKey: YQZYFIQDFRDNDH-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.2576585
• LogD (pH = 7.4): 2.257726
• Log P: 2.2577288
• 摩尔折射率: 135.3942 cm^3
• 极化性: 46.530426 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -6.24
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5