N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 397696
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: C(=O)(c1cc(NCc2sc(cc2)C)ccc1)N(CCn1c(ncc1)C)C
• Canonical SMILES: Cc1ccc(s1)CNc1cccc(c1)C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C20H24N4OS/c1-15-7-8-19(26-15)14-22-18-6-4-5-17(13-18)20(25)23(3)11-12-24-10-9-21-16(24)2/h4-10,13,22H,11-12,14H2,1-3H3
• InChIKey: PMFNJZXRTJJLLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-{[(5-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 19.249008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0446928
• LogD (pH = 7.4): 2.815866
• Log P: 3.0572233
• 摩尔折射率: 108.0636 cm^3
• 极化性: 39.843327 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.4
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7