N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopropanecarboxamide

• ChemBase编号: 466336
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C2CC2)cccn1
• Canonical SMILES: O=C(C1CC1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H20N2O2/c1-12-5-3-6-13(2)16(12)22-18-15(7-4-10-19-18)11-20-17(21)14-8-9-14/h3-7,10,14H,8-9,11H2,1-2H3,(H,20,21)
• InChIKey: QILLINQPBRZXIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12761
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6015074
• LogD (pH = 7.4): 3.6015713
• Log P: 3.601572
• 摩尔折射率: 85.8542 cm^3
• 极化性: 32.973927 Å^3
• 极化表面积: 51.22 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: 2.2
• LOG S: -3.24
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5