[3-(4-methylphenyl)propyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 723202
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N(Cc1ccncc1)(CC1OCCC1)CCCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CCCN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H28N2O/c1-18-6-8-19(9-7-18)4-2-14-23(17-21-5-3-15-24-21)16-20-10-12-22-13-11-20/h6-13,21H,2-5,14-17H2,1H3
• InChIKey: AAGUMYWXGXCFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-methylphenyl)propyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [3-(4-methylphenyl)propyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 3-(4-methylphenyl)-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97581136
• LogD (pH = 7.4): 2.639952
• Log P: 4.0866838
• 摩尔折射率: 99.7083 cm^3
• 极化性: 38.809925 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.7
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8