2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 433435
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: n1c(scc1CNC(=O)CC1N(Cc2oc(cc2)C)CCNC1=O)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H26N4O3S/c1-12(2)19-22-14(11-27-19)9-21-17(24)8-16-18(25)20-6-7-23(16)10-15-5-4-13(3)26-15/h4-5,11-12,16H,6-10H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: RUJSXCIANXUFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.310976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4355089
• LogD (pH = 7.4): 1.0547633
• Log P: 1.0726528
• 摩尔折射率: 103.1649 cm^3
• 极化性: 39.772144 Å^3
• 极化表面积: 87.47 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: 2.27
• LOG S: -2.42
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6