2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase编号: 416595
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(cs1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCc1scc(n1)C
• InChI: InChI=1S/C20H24N4O2S/c1-13-12-27-19(23-13)11-22-18(25)10-17-20(26)21-6-7-24(17)16-8-14-4-2-3-5-15(14)9-16/h2-5,12,16-17H,6-11H2,1H3,(H,21,26)(H,22,25)
• InChIKey: VLBNOECANQFTRU-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-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.420256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61672497
• LogD (pH = 7.4): 0.7917393
• Log P: 0.95763946
• 摩尔折射率: 104.1577 cm^3
• 极化性: 40.220673 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.63
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5