N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 539175
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCCSc1nccn1C
• InChI: InChI=1S/C18H25N5O3S/c1-13-3-4-14(26-13)12-23-9-6-20-17(25)15(23)11-16(24)19-7-10-27-18-21-5-8-22(18)2/h3-5,8,15H,6-7,9-12H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: FKVCCQKCZBNISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.498495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.66630435
• LogD (pH = 7.4): 0.17732382
• Log P: 0.20103678
• 摩尔折射率: 104.5999 cm^3
• 极化性: 40.031757 Å^3
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.42
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 8