N-(2,3-dihydro-1H-inden-2-yl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 676982
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1Cc2c(C1)cccc2)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-14-6-7-18(27-14)13-24-9-8-22-21(26)19(24)12-20(25)23-17-10-15-4-2-3-5-16(15)11-17/h2-7,17,19H,8-13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: OQDFFEKXTMKLSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.793955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.71513754
• LogD (pH = 7.4): 1.3361273
• Log P: 1.3541181
• 摩尔折射率: 102.5714 cm^3
• 极化性: 39.4536 Å^3
• 极化表面积: 74.58 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: 2.56
• LOG S: -2.62
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5