2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 573786
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc2c(c(n1)C)CCCC2)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C25H31N5O2/c1-16-20-8-4-5-9-21(20)29-23(28-16)15-27-24(31)14-22-25(32)26-10-11-30(22)19-12-17-6-2-3-7-18(17)13-19/h2-3,6-7,19,22H,4-5,8-15H2,1H3,(H,26,32)(H,27,31)
• InChIKey: NZQRDJZRRWLUTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.205078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.56544524
• LogD (pH = 7.4): 1.9914387
• Log P: 2.1655354
• 摩尔折射率: 122.8557 cm^3
• 极化性: 47.125515 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.71
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5