N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)cyclopropanecarboxamide

• ChemBase编号: 413801
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c(CNC(=O)C2CC2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(C1CC1)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C16H17N3O2/c1-11-4-7-14(10-18-11)21-16-13(3-2-8-17-16)9-19-15(20)12-5-6-12/h2-4,7-8,10,12H,5-6,9H2,1H3,(H,19,20)
• InChIKey: XWNNPKTXVLFSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)cyclopropanecarboxamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.682214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3514422
• LogD (pH = 7.4): 1.486377
• Log P: 1.4884272
• 摩尔折射率: 78.2064 cm^3
• 极化性: 30.31323 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.85
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5