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

• ChemBase编号: 375926
• 分子式: C24H30FN5O2
• 平均质量: 439.5257032
• 单一同位素质量: 439.23835345
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc2c(c(n1)C)CCCC2)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C24H30FN5O2/c1-16-19-7-2-3-8-20(19)29-22(28-16)9-10-26-23(31)14-21-24(32)27-11-12-30(21)15-17-5-4-6-18(25)13-17/h4-6,13,21H,2-3,7-12,14-15H2,1H3,(H,26,31)(H,27,32)
• InChIKey: OAIMIYTYDZXGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-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: 13.095358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6244733
• LogD (pH = 7.4): 2.1242375
• Log P: 2.1363893
• 摩尔折射率: 120.0367 cm^3
• 极化性: 45.846485 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.61
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7