4-[(6-ethoxypyridin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 761075
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(CC(OCCC1)CN1CCCC1)Cc1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C18H29N3O2/c1-2-22-18-7-6-16(12-19-18)13-21-10-5-11-23-17(15-21)14-20-8-3-4-9-20/h6-7,12,17H,2-5,8-11,13-15H2,1H3
• InChIKey: LLRXZMAKULFMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-ethoxypyridin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(6-ethoxypyridin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(6-ethoxypyridin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2138407
• LogD (pH = 7.4): -0.0804694
• Log P: 1.8162327
• 摩尔折射率: 93.1393 cm^3
• 极化性: 36.33404 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.91
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6