N-[4-(2-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-imidazol-1-yl)phenyl]acetamide

• ChemBase编号: 866153
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(n(c2ccc(NC(=O)C)cc2)ccn1)c1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1c1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C18H20N4OS/c1-13(23)20-15-4-6-16(7-5-15)22-9-8-19-18(22)17-10-14(12-24-17)11-21(2)3/h4-10,12H,11H2,1-3H3,(H,20,23)
• InChIKey: XSWBFGZTVFINPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-imidazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-[4-(2-{4-[(dimethylamino)methyl]thiophen-2-yl}imidazol-1-yl)phenyl]acetamide
• 别名: N-[4-(2-{4-[(dimethylamino)methyl]-2-thienyl}-1H-imidazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.831953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19653964
• LogD (pH = 7.4): 1.6450034
• Log P: 2.7174358
• 摩尔折射率: 119.4036 cm^3
• 极化性: 38.278652 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.65
• LOG S: -3.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5