2-amino-N-(furan-2-ylmethyl)-5-methyl-4-phenylthiophene-3-carboxamide

• ChemBase编号: 26728
• 分子式: C17H16N2O2S
• 平均质量: 312.38614
• 单一同位素质量: 312.09324876
• SMILES: c1(c(sc(c1c1ccccc1)C)N)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1c(N)sc(c1c1ccccc1)C)NCc1ccco1
• InChI: InChI=1S/C17H16N2O2S/c1-11-14(12-6-3-2-4-7-12)15(16(18)22-11)17(20)19-10-13-8-5-9-21-13/h2-9H,10,18H2,1H3,(H,19,20)
• InChIKey: JTZVWQORXVTWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(furan-2-ylmethyl)-5-methyl-4-phenylthiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-(furan-2-ylmethyl)-5-methyl-4-phenylthiophene-3-carboxamide
• 别名: 2-Amino-N-(2-furylmethyl)-5-methyl-4-phenylthiophene-3-carboxamide

登记号

• MDL号: MFCD03944399
• PubChem SID: 160990035
• PubChem CID: 4635034

理论计算性质

• Acid pKa: 15.880521
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.89288
• LogD (pH = 7.4): 3.89288
• Log P: 3.89288
• 摩尔折射率: 88.1952 cm^3
• 极化性: 33.95689 Å^3
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false