2-[(4-benzylpiperazin-1-yl)methyl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 364282
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C26H30N4O3/c1-28(17-22-15-21-9-5-6-10-24(21)33-22)26(31)23-19-32-25(27-23)18-30-13-11-29(12-14-30)16-20-7-3-2-4-8-20/h2-10,19,22H,11-18H2,1H3
• InChIKey: TZQDKLGXPDSRMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.80452526
• LogD (pH = 7.4): 2.4918957
• Log P: 2.928841
• 摩尔折射率: 127.3316 cm^3
• 极化性: 49.017147 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -1.64
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 7