1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 566324
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C15H23N3O3/c1-17(9-14-4-2-3-5-16-14)10-15(20)18-6-7-21-12-13(8-18)11-19/h2-5,13,19H,6-12H2,1H3
• InChIKey: PKYNLDRERQFTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: {4-[N-methyl-N-(pyridin-2-ylmethyl)glycyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.35774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.50642
• LogD (pH = 7.4): -0.97165555
• Log P: -0.95798177
• 摩尔折射率: 79.546 cm^3
• 极化性: 31.176094 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -0.91
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5