(1R,2R)-N-methyl-2-phenyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 378781
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H20N2O2/c1-23(21(24)19-13-18(19)15-8-4-2-5-9-15)14-17-12-20(22-25-17)16-10-6-3-7-11-16/h2-12,18-19H,13-14H2,1H3/t18-,19+/m0/s1
• InChIKey: NKEQDIZXUTZRDZ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-methyl-2-phenyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-methyl-2-phenyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]cyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-methyl-2-phenyl-N-[(3-phenyl-5-isoxazolyl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6597779
• LogD (pH = 7.4): 3.6597784
• Log P: 3.6597784
• 摩尔折射率: 96.9984 cm^3
• 极化性: 38.406948 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 2.36
• LOG S: -3.64
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5