3-(1H-1,3-benzodiazol-2-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 770562
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccc(nc1)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N5O2/c1-15-8-9-17(14-24-15)29-22-16(5-4-12-23-22)13-25-21(28)11-10-20-26-18-6-2-3-7-19(18)27-20/h2-9,12,14H,10-11,13H2,1H3,(H,25,28)(H,26,27)
• InChIKey: BHYYGTSSYYMMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.823922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7687274
• LogD (pH = 7.4): 2.1333566
• Log P: 2.139408
• 摩尔折射率: 108.466 cm^3
• 极化性: 43.111057 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.65
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7