5-[(4-methylpiperazin-1-yl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]furan-2-carboxamide

• ChemBase编号: 523871
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(C(=O)NC(Cc2cscc2)C)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NC(Cc1cscc1)C
• InChI: InChI=1S/C18H25N3O2S/c1-14(11-15-5-10-24-13-15)19-18(22)17-4-3-16(23-17)12-21-8-6-20(2)7-9-21/h3-5,10,13-14H,6-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: XFOZCOFJVJPZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methylpiperazin-1-yl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]furan-2-carboxamide
• IUPAC传统名: 5-[(4-methylpiperazin-1-yl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]furan-2-carboxamide
• 别名: 5-[(4-methylpiperazin-1-yl)methyl]-N-[1-methyl-2-(3-thienyl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.02721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16842791
• LogD (pH = 7.4): 1.5409201
• Log P: 2.0264776
• 摩尔折射率: 97.7865 cm^3
• 极化性: 37.178013 Å^3
• 极化表面积: 48.72 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: 0.86
• LOG S: -2.47
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6