N-[(1R,2S)-2-phenylcyclopropyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 756891
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C24H24N2O3/c27-24(25-22-14-21(22)17-7-2-1-3-8-17)23-13-20(29-26-23)15-28-19-11-10-16-6-4-5-9-18(16)12-19/h1-3,7-8,10-13,21-22H,4-6,9,14-15H2,(H,25,27)/t21-,22+/m0/s1
• InChIKey: IJCWYKLNXAOSNZ-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-phenylcyclopropyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-phenylcyclopropyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1R*,2S*)-2-phenylcyclopropyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.294402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7013564
• LogD (pH = 7.4): 4.7013516
• Log P: 4.7013564
• 摩尔折射率: 111.3164 cm^3
• 极化性: 42.1313 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -7.35
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6