2-[5-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)furan-2-yl]benzonitrile

• ChemBase编号: 388275
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(oc(cc1)CN1CC(CN(C)C)COCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C20H25N3O2/c1-22(2)12-16-13-23(9-10-24-15-16)14-18-7-8-20(25-18)19-6-4-3-5-17(19)11-21/h3-8,16H,9-10,12-15H2,1-2H3
• InChIKey: YBCHOZJJHFJYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)furan-2-yl]benzonitrile
• IUPAC传统名: 2-[5-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)furan-2-yl]benzonitrile
• 别名: 2-[5-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-2-furyl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4224832
• LogD (pH = 7.4): -0.070742555
• Log P: 2.2521417
• 摩尔折射率: 99.3779 cm^3
• 极化性: 39.590565 Å^3
• 极化表面积: 52.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.16
• 极化表面积: 52.64 Å^2
• 可自由旋转的化学键: 5