N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-(1,2-oxazol-5-ylmethyl)acetamide

• ChemBase编号: 605169
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(Cc1oncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccno1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H24N4O3/c1-25(15-19-8-9-24-29-19)21(27)13-20-22(28)23-10-11-26(20)14-16-6-7-17-4-2-3-5-18(17)12-16/h2-9,12,20H,10-11,13-15H2,1H3,(H,23,28)
• InChIKey: RTMBTDMDDNXYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-(1,2-oxazol-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-(1,2-oxazol-5-ylmethyl)acetamide
• 别名: N-(5-isoxazolylmethyl)-N-methyl-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.806376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.042157423
• LogD (pH = 7.4): 1.1352091
• Log P: 1.2036927
• 摩尔折射率: 109.9624 cm^3
• 极化性: 43.185905 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -1.27
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6