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

• ChemBase编号: 657082
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CCC(O)(CO)CCC1)C
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C16H21N3O4/c1-10-8-12(13-11(2)18-23-14(13)17-10)15(21)19-6-3-4-16(22,9-20)5-7-19/h8,20,22H,3-7,9H2,1-2H3
• InChIKey: KIPJUAHEPMWZFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8637213
• LogD (pH = 7.4): -0.8637197
• Log P: -0.8637195
• 摩尔折射率: 84.229 cm^3
• 极化性: 32.10672 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.32
• LOG S: -1.71
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 2