3-(1H-1,3-benzodiazol-2-yl)-N-methyl-N-(quinolin-6-ylmethyl)propanamide

• ChemBase编号: 691792
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N(Cc1cc2c(nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)cccn2)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H20N4O/c1-25(14-15-8-9-17-16(13-15)5-4-12-22-17)21(26)11-10-20-23-18-6-2-3-7-19(18)24-20/h2-9,12-13H,10-11,14H2,1H3,(H,23,24)
• InChIKey: JXFGGWFUUHBXQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-methyl-N-(quinolin-6-ylmethyl)propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-methyl-N-(quinolin-6-ylmethyl)propanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-methyl-N-(quinolin-6-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.459945
• LogD (pH = 7.4): 2.7254884
• Log P: 2.7299688
• 摩尔折射率: 100.452 cm^3
• 极化性: 41.347435 Å^3
• 极化表面积: 61.88 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: 2.48
• LOG S: -4.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5