N-[(2-phenoxypyridin-3-yl)methyl]-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 569947
• 分子式: C22H20N2O2
• 平均质量: 344.4064
• 单一同位素质量: 344.15247789
• SMILES: C1(CC1)(C(=O)NCc1c(Oc2ccccc2)nccc1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C22H20N2O2/c25-21(22(13-14-22)18-9-3-1-4-10-18)24-16-17-8-7-15-23-20(17)26-19-11-5-2-6-12-19/h1-12,15H,13-14,16H2,(H,24,25)
• InChIKey: ZFSQTCXWJUZJNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenoxypyridin-3-yl)methyl]-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[(2-phenoxypyridin-3-yl)methyl]-1-phenylcyclopropane-1-carboxamide
• 别名: N-[(2-phenoxypyridin-3-yl)methyl]-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.954946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.264482
• LogD (pH = 7.4): 4.264547
• Log P: 4.264548
• 摩尔折射率: 100.3678 cm^3
• 极化性: 39.0482 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.91
• LOG S: -4.2
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6