3-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine

• ChemBase编号: 658423
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(c(nccc1)N)CN1CC(OCCC1)CN1CCCC1
• Canonical SMILES: Nc1ncccc1CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C16H26N4O/c17-16-14(5-3-6-18-16)11-20-9-4-10-21-15(13-20)12-19-7-1-2-8-19/h3,5-6,15H,1-2,4,7-13H2,(H2,17,18)
• InChIKey: QRADBTFICCGRAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine
• 别名: 3-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4565794
• LogD (pH = 7.4): -1.1288794
• Log P: 0.7881701
• 摩尔折射率: 86.6279 cm^3
• 极化性: 33.111958 Å^3
• 极化表面积: 54.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.64
• 极化表面积: 54.62 Å^2
• 可自由旋转的化学键: 4