5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 858593
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C)oc(cc1)Cn1cncc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cncc1)Cc1sccc1C
• InChI: InChI=1S/C16H17N3O2S/c1-12-5-8-22-15(12)10-18(2)16(20)14-4-3-13(21-14)9-19-7-6-17-11-19/h3-8,11H,9-10H2,1-2H3
• InChIKey: ZBGPQPSAEOCJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7057651
• LogD (pH = 7.4): 2.17035
• Log P: 2.231941
• 摩尔折射率: 86.206 cm^3
• 极化性: 31.926184 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.83
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5