N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(quinoxalin-2-ylmethyl)acetamide

• ChemBase编号: 690323
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(C1C(=O)NCCN1CC=C(C)C)C(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N(Cc1cnc2c(n1)cccc2)C)C
• InChI: InChI=1S/C21H27N5O2/c1-15(2)8-10-26-11-9-22-21(28)19(26)12-20(27)25(3)14-16-13-23-17-6-4-5-7-18(17)24-16/h4-8,13,19H,9-12,14H2,1-3H3,(H,22,28)
• InChIKey: HMKFTRLZTWKZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(quinoxalin-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(quinoxalin-2-ylmethyl)acetamide
• 别名: N-methyl-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-(2-quinoxalinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.093495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.057451103
• LogD (pH = 7.4): 0.9233406
• Log P: 0.9737468
• 摩尔折射率: 107.5685 cm^3
• 极化性: 42.968304 Å^3
• 极化表面积: 78.43 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: 0.4
• LOG S: -2.32
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6