N-[(5-chlorothiophen-2-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 848828
• 分子式: C17H20ClN3O3S
• 平均质量: 381.877
• 单一同位素质量: 381.0913902
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1sc(cc1)Cl)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCc1ccc(s1)Cl
• InChI: InChI=1S/C17H20ClN3O3S/c1-11-2-3-12(24-11)10-21-7-6-19-17(23)14(21)8-16(22)20-9-13-4-5-15(18)25-13/h2-5,14H,6-10H2,1H3,(H,19,23)(H,20,22)
• InChIKey: POUZFXYXNBYHDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8969
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0026066
• LogD (pH = 7.4): 1.6303111
• Log P: 1.6487232
• 摩尔折射率: 95.6912 cm^3
• 极化性: 37.17478 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -2.49
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6