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

• ChemBase编号: 564601
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c(onc1)c1ccccc1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H25N3O4/c24-19(17-12-21-27-18(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: IWKFFGXIXREFOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.26384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4849904
• LogD (pH = 7.4): -0.87940794
• Log P: 0.7023854
• 摩尔折射率: 101.8722 cm^3
• 极化性: 39.908897 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: 0.09
• LOG S: -3.06
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4