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

• ChemBase编号: 334085
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N2CCCCCCC2)cc(no1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cc1noc(c1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C19H24N2O3/c1-23-17-9-7-8-15(13-17)12-16-14-18(24-20-16)19(22)21-10-5-3-2-4-6-11-21/h7-9,13-14H,2-6,10-12H2,1H3
• InChIKey: OVTUIFFYLAWUFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1033266
• LogD (pH = 7.4): 3.103327
• Log P: 3.103327
• 摩尔折射率: 93.3699 cm^3
• 极化性: 35.194168 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.57
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3