1-{3-[(3-methoxyphenyl)methyl]-1,2-oxazole-5-carbonyl}-4-phenylazepane

• ChemBase编号: 352174
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)cc(no1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cc1noc(c1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H26N2O3/c1-28-22-11-5-7-18(16-22)15-21-17-23(29-25-21)24(27)26-13-6-10-20(12-14-26)19-8-3-2-4-9-19/h2-5,7-9,11,16-17,20H,6,10,12-15H2,1H3
• InChIKey: DYCSJWDAWVHROI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.25
• LOG S: -5.56
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 4.079581
• LogD (pH = 7.4): 4.0795813
• Log P: 4.0795813
• 摩尔折射率: 113.4125 cm^3
• 极化性: 42.937084 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: true
• 质子受体: 3
• 质子供体: 0