N,N-dimethyl-5-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 466136
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(n(Cc2oc(C(=O)N(C)C)cc2)ccn1)c1c(ccs1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1ccnc1c1sccc1C)C
• InChI: InChI=1S/C16H17N3O2S/c1-11-6-9-22-14(11)15-17-7-8-19(15)10-12-4-5-13(21-12)16(20)18(2)3/h4-9H,10H2,1-3H3
• InChIKey: AFBNADVUGLZVBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1432147
• LogD (pH = 7.4): 2.3918648
• Log P: 2.3965049
• 摩尔折射率: 96.695 cm^3
• 极化性: 32.592567 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.81
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4