(2-methylpropyl)({[5-(oxan-2-yl)furan-2-yl]methyl})(pyridin-2-ylmethyl)amine

• ChemBase编号: 476704
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(oc(cc1)CN(Cc1ncccc1)CC(C)C)C1OCCCC1
• Canonical SMILES: CC(CN(Cc1ccc(o1)C1CCCCO1)Cc1ccccn1)C
• InChI: InChI=1S/C20H28N2O2/c1-16(2)13-22(14-17-7-3-5-11-21-17)15-18-9-10-20(24-18)19-8-4-6-12-23-19/h3,5,7,9-11,16,19H,4,6,8,12-15H2,1-2H3
• InChIKey: RJHSFFBHPAKFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methylpropyl)({[5-(oxan-2-yl)furan-2-yl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: (2-methylpropyl)({[5-(oxan-2-yl)furan-2-yl]methyl})(pyridin-2-ylmethyl)amine
• 别名: 2-methyl-N-(pyridin-2-ylmethyl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6055276
• LogD (pH = 7.4): 3.205322
• Log P: 3.513376
• 摩尔折射率: 95.9261 cm^3
• 极化性: 37.627445 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -2.06
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7