4-(2,6-dimethoxypyridine-3-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 655890
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H27N3O5/c1-24-15-6-5-14(16(19-15)25-2)17(22)21-9-10-26-13-18(23,12-21)11-20-7-3-4-8-20/h5-6,23H,3-4,7-13H2,1-2H3
• InChIKey: NHSAKCHEZYNLPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263896
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7883735
• LogD (pH = 7.4): -1.2084078
• Log P: 0.42651364
• 摩尔折射率: 96.813 cm^3
• 极化性: 37.175842 Å^3
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.92
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 5