(1R,2R)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 703839
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C15H17N3O2/c1-10-16-17-14(20-10)9-18(2)15(19)13-8-12(13)11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: KMYZUYGZXRNADN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.519827
• LogD (pH = 7.4): 0.5198271
• Log P: 0.5198271
• 摩尔折射率: 75.608 cm^3
• 极化性: 28.334883 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.88
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4