4-(5-phenyl-1,2-oxazole-3-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 502421
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H25N3O4/c24-19(17-12-18(27-21-17)16-6-2-1-3-7-16)23-10-11-26-15-20(25,14-23)13-22-8-4-5-9-22/h1-3,6-7,12,25H,4-5,8-11,13-15H2
• InChIKey: AZOLJOKZVJHUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-phenyl-1,2-oxazole-3-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(5-phenyl-1,2-oxazole-3-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(5-phenylisoxazol-3-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0896006
• LogD (pH = 7.4): -0.47590247
• Log P: 1.0882357
• 摩尔折射率: 101.5002 cm^3
• 极化性: 39.910244 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.29
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4