[(2-ethoxy-5-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}phenyl)methyl](methyl)amine

• ChemBase编号: 592235
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(c(ccc(c1)C[C@H]1O[C@@H](CN2CCOCC2)CC1)OCC)CNC
• Canonical SMILES: CNCc1cc(ccc1OCC)C[C@@H]1CC[C@@H](O1)CN1CCOCC1
• InChI: InChI=1S/C20H32N2O3/c1-3-24-20-7-4-16(12-17(20)14-21-2)13-18-5-6-19(25-18)15-22-8-10-23-11-9-22/h4,7,12,18-19,21H,3,5-6,8-11,13-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: CQKJWVPKVNFLHU-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethoxy-5-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}phenyl)methyl](methyl)amine
• IUPAC传统名: [(2-ethoxy-5-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}phenyl)methyl](methyl)amine
• 别名: (2-ethoxy-5-{[(2S*,5R*)-5-(morpholin-4-ylmethyl)tetrahydrofuran-2-yl]methyl}benzyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3895755
• LogD (pH = 7.4): 0.41685414
• Log P: 2.220645
• 摩尔折射率: 100.8149 cm^3
• 极化性: 39.68261 Å^3
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.98
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 8