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

• ChemBase编号: 619108
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: c1(c2n(Cc3oc(C(=O)NC)cc3)ccn2)c(sc2c1cccc2)C
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1ccnc1c1c(C)sc2c1cccc2
• InChI: InChI=1S/C19H17N3O2S/c1-12-17(14-5-3-4-6-16(14)25-12)18-21-9-10-22(18)11-13-7-8-15(24-13)19(23)20-2/h3-10H,11H2,1-2H3,(H,20,23)
• InChIKey: XCTOUSYNGDMLBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.144361
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9634733
• LogD (pH = 7.4): 3.3928492
• Log P: 3.404145
• 摩尔折射率: 108.2636 cm^3
• 极化性: 38.23966 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.01
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4