N-[(5-chlorothiophen-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 581172
• 分子式: C16H20ClN3O2S
• 平均质量: 353.8669
• 单一同位素质量: 353.09647558
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C16H20ClN3O2S/c1-19-6-8-20(9-7-19)11-12-2-4-14(22-12)16(21)18-10-13-3-5-15(17)23-13/h2-5H,6-11H2,1H3,(H,18,21)
• InChIKey: CIPADQJNVITPRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.739791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.02889483
• LogD (pH = 7.4): 1.7382201
• Log P: 2.2237215
• 摩尔折射率: 92.3615 cm^3
• 极化性: 35.46566 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.83
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5