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

• ChemBase编号: 365377
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCOCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C16H25N3O4/c1-12-14(13(2)23-17-12)15(20)19-7-8-22-11-16(21,10-19)9-18-5-3-4-6-18/h21H,3-11H2,1-2H3
• InChIKey: JKUVNPZZNSCLKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7249584
• LogD (pH = 7.4): -2.1225865
• Log P: -0.53390956
• 摩尔折射率: 86.5997 cm^3
• 极化性: 32.554703 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.13
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3