2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 581258
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccoc1)Cc1ccsc1
• InChI: InChI=1S/C17H21N3O3S/c1-19(9-14-3-7-24-12-14)16(21)8-15-17(22)18-4-5-20(15)10-13-2-6-23-11-13/h2-3,6-7,11-12,15H,4-5,8-10H2,1H3,(H,18,22)
• InChIKey: GDRMZEOVTVDTTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.661604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26229993
• LogD (pH = 7.4): 0.8349042
• Log P: 0.8503568
• 摩尔折射率: 91.8119 cm^3
• 极化性: 35.268635 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 1.83
• LOG S: -0.18
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6