2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide

• ChemBase编号: 749600
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc2c(c(n1)C)CCCC2)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccoc1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H29N5O3/c1-15-17-4-2-3-5-18(17)26-20(25-15)6-8-23-21(28)12-19-22(29)24-9-10-27(19)13-16-7-11-30-14-16/h7,11,14,19H,2-6,8-10,12-13H2,1H3,(H,23,28)(H,24,29)
• InChIKey: OERKBRMJIPPCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.2831955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5969344
• LogD (pH = 7.4): 1.1546619
• Log P: 1.1693871
• 摩尔折射率: 112.3337 cm^3
• 极化性: 43.059566 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 1.79
• LOG S: -2.34
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7