N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 399475
• 分子式: C24H33N3O5
• 平均质量: 443.53592
• 单一同位素质量: 443.24202117
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(cc(cc3)OC)OC)CCC2)cc(no1)C(C)C
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C24H33N3O5/c1-16(2)20-13-22(32-26-20)24(29)27-11-5-6-17(15-27)7-10-23(28)25-14-18-8-9-19(30-3)12-21(18)31-4/h8-9,12-13,16-17H,5-7,10-11,14-15H2,1-4H3,(H,25,28)
• InChIKey: OEZYHYBJHZAHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.788842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5407748
• LogD (pH = 7.4): 2.5407755
• Log P: 2.5407755
• 摩尔折射率: 121.7811 cm^3
• 极化性: 46.319138 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.24
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6