(furan-2-ylmethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 774930
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(ncc(cn1)CN(Cc1occc1)CCN1CCOCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C23H28N4O2/c1-19-4-2-5-21(14-19)23-24-15-20(16-25-23)17-27(18-22-6-3-11-29-22)8-7-26-9-12-28-13-10-26/h2-6,11,14-16H,7-10,12-13,17-18H2,1H3
• InChIKey: NGTZYOWOCLXUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: (furan-2-ylmethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})[2-(morpholin-4-yl)ethyl]amine
• 别名: (2-furylmethyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(2-morpholin-4-ylethyl)amine

理论计算性质

JChem

• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5492122
• LogD (pH = 7.4): 3.0800676
• Log P: 3.3195632
• 摩尔折射率: 125.8144 cm^3
• 极化性: 44.789223 Å^3

Provided by Chembridge

• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.0