(2-methylpropyl)[(3-phenyloxolan-3-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 544523
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: C1(CN(Cc2ncccc2)CC(C)C)(c2ccccc2)COCC1
• Canonical SMILES: CC(CN(CC1(COCC1)c1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C21H28N2O/c1-18(2)14-23(15-20-10-6-7-12-22-20)16-21(11-13-24-17-21)19-8-4-3-5-9-19/h3-10,12,18H,11,13-17H2,1-2H3
• InChIKey: DSJFKXVJOVESDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methylpropyl)[(3-phenyloxolan-3-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: (2-methylpropyl)[(3-phenyloxolan-3-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: 2-methyl-N-[(3-phenyltetrahydrofuran-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5400982
• LogD (pH = 7.4): 2.1906278
• Log P: 3.6676757
• 摩尔折射率: 98.6974 cm^3
• 极化性: 38.88676 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -2.09
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7