{[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[5-(oxolan-2-yl)thiophen-2-yl]methyl})amine

• ChemBase编号: 505130
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(N2CCOCC2)c(CNCc2sc(cc2)C2OCCC2)cccn1
• Canonical SMILES: O1CCN(CC1)c1ncccc1CNCc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H25N3O2S/c1-3-15(19(21-7-1)22-8-11-23-12-9-22)13-20-14-16-5-6-18(25-16)17-4-2-10-24-17/h1,3,5-7,17,20H,2,4,8-14H2
• InChIKey: QNLJDLIPVNJUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[5-(oxolan-2-yl)thiophen-2-yl]methyl})amine
• IUPAC传统名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[5-(oxolan-2-yl)thiophen-2-yl]methyl})amine
• 别名: 1-[2-(4-morpholinyl)-3-pyridinyl]-N-{[5-(tetrahydro-2-furanyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50445336
• LogD (pH = 7.4): 2.271357
• Log P: 2.9090583
• 摩尔折射率: 101.0306 cm^3
• 极化性: 38.681297 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.56
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 6