N-[(5-chloro-1H-indol-2-yl)methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 579735
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: C1(ON=C(C1)CCc1ccccc1)C(=O)NCc1[nH]c2c(c1)cc(cc2)Cl
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C21H20ClN3O2/c22-16-7-9-19-15(10-16)11-18(24-19)13-23-21(26)20-12-17(25-27-20)8-6-14-4-2-1-3-5-14/h1-5,7,9-11,20,24H,6,8,12-13H2,(H,23,26)
• InChIKey: ZEMVPRISGMNWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-indol-2-yl)methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-indol-2-yl)methyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[(5-chloro-1H-indol-2-yl)methyl]-3-(2-phenylethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.872419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.153761
• LogD (pH = 7.4): 4.164781
• Log P: 4.1649246
• 摩尔折射率: 104.8922 cm^3
• 极化性: 41.696983 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 2
• Log P: 4.95
• LOG S: -5.63
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6