(1R,2R)-N-methyl-2-phenyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 738954
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c1-23(19(24)16-10-15(16)13-6-3-2-4-7-13)12-17-21-18(22-25-17)14-8-5-9-20-11-14/h2-9,11,15-16H,10,12H2,1H3/t15-,16+/m0/s1
• InChIKey: MAAJYRUKPSXDDR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-methyl-2-phenyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-methyl-2-phenyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-methyl-2-phenyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.501152
• LogD (pH = 7.4): 2.5068545
• Log P: 2.506928
• 摩尔折射率: 104.112 cm^3
• 极化性: 35.9429 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.56
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5