N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 352311
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: C1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)ON=C(C1)C(C)C
• Canonical SMILES: COCCN(C(=O)C1ON=C(C1)C(C)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H37N3O4/c1-18(2)21-15-23(31-25-21)24(28)27(13-14-29-3)16-19-9-11-26(12-10-19)17-20-7-5-6-8-22(20)30-4/h5-8,18-19,23H,9-17H2,1-4H3
• InChIKey: WZOAJJMQJRZVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.362027
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.20661424
• LogD (pH = 7.4): 1.9840491
• Log P: 3.0131664
• 摩尔折射率: 121.6744 cm^3
• 极化性: 47.541824 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.39
• LOG S: -2.01
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 7