methyl[(1-phenylpyrrolidin-3-yl)methyl]{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 617750
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1c(occ1CN(CC1CN(c2ccccc2)CC1)C)C(C)C
• Canonical SMILES: CN(Cc1coc(n1)C(C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H27N3O/c1-15(2)19-20-17(14-23-19)13-21(3)11-16-9-10-22(12-16)18-7-5-4-6-8-18/h4-8,14-16H,9-13H2,1-3H3
• InChIKey: SBODPSWMGVDDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenylpyrrolidin-3-yl)methyl]{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• 别名: 1-(2-isopropyl-1,3-oxazol-4-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]methanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2451596
• LogD (pH = 7.4): 2.9063246
• Log P: 3.280108
• 摩尔折射率: 94.4978 cm^3
• 极化性: 36.180508 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.71
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6