2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(morpholin-4-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 419757
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C22H31N5O3/c28-22(23-6-7-25-12-14-29-15-13-25)20-18-30-21(24-20)17-27-10-8-26(9-11-27)16-19-4-2-1-3-5-19/h1-5,18H,6-17H2,(H,23,28)
• InChIKey: IQVRHNLUJNJPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(morpholin-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(morpholin-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-[2-(4-morpholinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.230091
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7619114
• LogD (pH = 7.4): 0.3163822
• Log P: 0.7616039
• 摩尔折射率: 115.9965 cm^3
• 极化性: 44.658703 Å^3
• 极化表面积: 74.08 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: 2.06
• LOG S: -0.42
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 8