2-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 385415
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(oc(cc1)CN1CC(OCC1)CN)c1c(C#N)cccc1
• Canonical SMILES: NCC1OCCN(C1)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C17H19N3O2/c18-9-13-3-1-2-4-16(13)17-6-5-14(22-17)11-20-7-8-21-15(10-19)12-20/h1-6,15H,7-8,10-12,19H2
• InChIKey: WZFMIYBJTWFYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1054254
• LogD (pH = 7.4): -0.57852125
• Log P: 1.4424948
• 摩尔折射率: 84.4214 cm^3
• 极化性: 34.05493 Å^3
• 极化表面积: 75.42 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.32
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4