(1R,2R)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 473768
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C23H22N2O2/c1-16-8-5-6-12-21(16)27-23-18(11-7-13-24-23)15-25-22(26)20-14-19(20)17-9-3-2-4-10-17/h2-13,19-20H,14-15H2,1H3,(H,25,26)/t19-,20+/m0/s1
• InChIKey: MJSXHZVUUVNRRW-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.170555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5089087
• LogD (pH = 7.4): 4.508973
• Log P: 4.5089736
• 摩尔折射率: 105.4566 cm^3
• 极化性: 40.816883 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: 3.24
• LOG S: -4.58
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6