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

• ChemBase编号: 631356
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)Cc1ccco1
• InChI: InChI=1S/C22H26N4O3/c1-24(15-19-8-5-13-28-19)22(27)20-17-29-21(23-20)16-26-11-9-25(10-12-26)14-18-6-3-2-4-7-18/h2-8,13,17H,9-12,14-16H2,1H3
• InChIKey: WQRVHJWRYNIXBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1544345
• LogD (pH = 7.4): 1.5329273
• Log P: 1.9698557
• 摩尔折射率: 110.8031 cm^3
• 极化性: 42.256535 Å^3
• 极化表面积: 65.96 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: 0.14
• LOG S: -3.5
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 7