4-[(6-methylpyridin-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 697631
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(CC(OCCC1)CN1CCCC1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C17H27N3O/c1-15-6-4-7-16(18-15)12-20-10-5-11-21-17(14-20)13-19-8-2-3-9-19/h4,6-7,17H,2-3,5,8-14H2,1H3
• InChIKey: ALLWXTHVEQSCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(6-methylpyridin-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(6-methylpyridin-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5402098
• LogD (pH = 7.4): -0.6079926
• Log P: 1.2354805
• 摩尔折射率: 85.6833 cm^3
• 极化性: 33.74452 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 2.13
• LOG S: -0.82
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4