4-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 556672
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CC(CN2CCCC2)(O)COCC1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCOCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C19H26N4O4/c1-13-9-15(16-14(2)21-27-17(16)20-13)18(24)23-7-8-26-12-19(25,11-23)10-22-5-3-4-6-22/h9,25H,3-8,10-12H2,1-2H3
• InChIKey: RDAYQGNJPNMKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.2638855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6424317
• LogD (pH = 7.4): -2.056688
• Log P: -0.4334332
• 摩尔折射率: 100.1649 cm^3
• 极化性: 38.48559 Å^3
• 极化表面积: 91.93 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: 7
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.91
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 3