4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 446115
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1c(N(C)C)ccc(CN2CC(O)COCC2)c1
• Canonical SMILES: OC1COCCN(C1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C13H21N3O2/c1-15(2)13-4-3-11(7-14-13)8-16-5-6-18-10-12(17)9-16/h3-4,7,12,17H,5-6,8-10H2,1-2H3
• InChIKey: YKWRPKQQMRQQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4052405
• LogD (pH = 7.4): 0.2244032
• Log P: 0.5506362
• 摩尔折射率: 72.2229 cm^3
• 极化性: 27.409618 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -0.67
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3