5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 531532
• 分子式: C19H22ClN3O4
• 平均质量: 391.84868
• 单一同位素质量: 391.12988388
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C19H22ClN3O4/c1-11-7-13(8-12(2)17(11)20)26-10-14-9-16(23-27-14)19(25)22-15-5-3-4-6-21-18(15)24/h7-9,15H,3-6,10H2,1-2H3,(H,21,24)(H,22,25)/t15-/m0/s1
• InChIKey: FZIOYBOQBVUKMQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(3S)-2-oxo-3-azepanyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.19606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8726873
• LogD (pH = 7.4): 2.8726814
• Log P: 2.8726876
• 摩尔折射率: 101.6344 cm^3
• 极化性: 38.286873 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.28
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 5