1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-phenylazepane

• ChemBase编号: 638350
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-18-10-11-22(15-19(18)2)29-17-23-16-24(26-30-23)25(28)27-13-6-9-21(12-14-27)20-7-4-3-5-8-20/h3-5,7-8,10-11,15-16,21H,6,9,12-14,17H2,1-2H3
• InChIKey: HCUONUUVGSDEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-phenylazepane
• IUPAC传统名: 1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-phenylazepane
• 别名: 1-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-phenylazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2510376
• LogD (pH = 7.4): 5.2510376
• Log P: 5.2510376
• 摩尔折射率: 118.4221 cm^3
• 极化性: 44.702602 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -6.24
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5