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

• ChemBase编号: 436055
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H19N3O2/c1-23(20(24)18-11-17(18)14-6-3-2-4-7-14)13-16-10-19(22-25-16)15-8-5-9-21-12-15/h2-10,12,17-18H,11,13H2,1H3/t17-,18+/m0/s1
• InChIKey: RJSLBPKBJGURHI-ZWKOTPCHSA-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-oxazol-5-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-methyl-2-phenyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}cyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-methyl-2-phenyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4260914
• LogD (pH = 7.4): 2.4418998
• Log P: 2.442106
• 摩尔折射率: 94.8415 cm^3
• 极化性: 37.49501 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.54
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5