3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 419649
• 分子式: C23H25ClN2O3
• 平均质量: 412.9092
• 单一同位素质量: 412.15537035
• SMILES: C1(ON=C(C1)Cc1cc(Cl)ccc1)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: Clc1cccc(c1)CC1=NOC(C1)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H25ClN2O3/c24-19-8-4-5-17(13-19)14-20-15-21(29-26-20)22(27)25-16-23(9-11-28-12-10-23)18-6-2-1-3-7-18/h1-8,13,21H,9-12,14-16H2,(H,25,27)
• InChIKey: YRTZFHGPVRQNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-chlorobenzyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.454701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.90734
• LogD (pH = 7.4): 3.9106686
• Log P: 3.9107113
• 摩尔折射率: 112.5012 cm^3
• 极化性: 43.90712 Å^3
• 极化表面积: 59.92 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: 4.39
• LOG S: -4.64
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 6