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

• ChemBase编号: 783701
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(CC(OCCC1)CN1CCCC1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C18H25N3O/c19-12-16-5-3-6-17(11-16)13-21-9-4-10-22-18(15-21)14-20-7-1-2-8-20/h3,5-6,11,18H,1-2,4,7-10,13-15H2
• InChIKey: MNOOVTWLKMJGHM-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}benzonitrile
• IUPAC传统名: 3-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzonitrile
• 别名: 3-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1818035
• LogD (pH = 7.4): 0.1587827
• Log P: 2.0964072
• 摩尔折射率: 89.4925 cm^3
• 极化性: 34.709606 Å^3
• 极化表面积: 39.5 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: 2.6
• LOG S: -2.86
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 4