4-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 725861
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(CC(OCCC1)CN1CCCC1)Cc1cnccc1
• Canonical SMILES: C1CCN(CC(O1)CN1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C16H25N3O/c1-2-8-18(7-1)13-16-14-19(9-4-10-20-16)12-15-5-3-6-17-11-15/h3,5-6,11,16H,1-2,4,7-10,12-14H2
• InChIKey: ATFCXTIPWYGGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-(pyridin-3-ylmethyl)-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): -3.2446158
• LogD (pH = 7.4): -0.8947276
• Log P: 1.0226386
• 摩尔折射率: 81.614 cm^3
• 极化性: 31.97714 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: 1.67
• LOG S: -0.33
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4