2-(1-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl}-N-methylformamido)-N-methylacetamide

• ChemBase编号: 771998
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C20H27N5O3/c1-21-18(26)13-23(2)20(27)17-15-28-19(22-17)14-25-10-8-24(9-11-25)12-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,21,26)
• InChIKey: BNQWTBHFTTVKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl}-N-methylformamido)-N-methylacetamide
• IUPAC传统名: 2-(1-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl}-N-methylformamido)-N-methylacetamide
• 别名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-1,3-oxazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.413436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0444267
• LogD (pH = 7.4): -0.3570685
• Log P: 0.079852626
• 摩尔折射率: 106.6031 cm^3
• 极化性: 40.70603 Å^3
• 极化表面积: 81.92 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: 1
• Log P: -1.92
• LOG S: -1.68
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 7