(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 438656
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(CCN(Cc2occc2)Cc2ncccc2)CCOCC1
• Canonical SMILES: O1CCN(CC1)CCN(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C17H23N3O2/c1-2-6-18-16(4-1)14-20(15-17-5-3-11-22-17)8-7-19-9-12-21-13-10-19/h1-6,11H,7-10,12-15H2
• InChIKey: QURBREAGURVVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl](pyridin-2-ylmethyl)amine
• 别名: (2-furylmethyl)(2-morpholin-4-ylethyl)(pyridin-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09963986
• LogD (pH = 7.4): 1.2324326
• Log P: 1.3633059
• 摩尔折射率: 86.0187 cm^3
• 极化性: 33.63041 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -0.57
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7