4-(2-{[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)-1,4-oxazepane

• ChemBase编号: 397098
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: n1c(OC(CN2CCCOCC2)CCC=C)ccc(CN2CCCC2)c1
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)CN1CCCC1)CN1CCOCCC1
• InChI: InChI=1S/C21H33N3O2/c1-2-3-7-20(18-24-12-6-14-25-15-13-24)26-21-9-8-19(16-22-21)17-23-10-4-5-11-23/h2,8-9,16,20H,1,3-7,10-15,17-18H2
• InChIKey: BOIQHYAOABMYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)-1,4-oxazepane
• IUPAC传统名: 4-(2-{[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)-1,4-oxazepane
• 别名: 4-(2-{[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.605091
• LogD (pH = 7.4): 0.9287184
• Log P: 2.9239044
• 摩尔折射率: 106.9094 cm^3
• 极化性: 41.624233 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.81
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9