N-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 334429
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CCNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)NCCc1[nH]c2c(n1)cc(c(c2)C)C)(C)C
• InChI: InChI=1S/C20H24N4O2S/c1-12-10-14-15(11-13(12)2)23-17(22-14)7-8-21-19(26)20(3,4)24-18(25)16-6-5-9-27-16/h5-6,9-11H,7-8H2,1-4H3,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: MQACZGCRICTOSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.280349
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.634113
• LogD (pH = 7.4): 3.1881716
• Log P: 3.2044437
• 摩尔折射率: 106.5656 cm^3
• 极化性: 41.51944 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.93
• LOG S: -4.5
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6