[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[(3-phenyloxolan-3-yl)methyl]amine

• ChemBase编号: 833073
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c(onc1C)C)CN(CC1(c2ccccc2)COCC1)C
• Canonical SMILES: CN(CC1(CCOC1)c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H24N2O2/c1-14-17(15(2)22-19-14)11-20(3)12-18(9-10-21-13-18)16-7-5-4-6-8-16/h4-8H,9-13H2,1-3H3
• InChIKey: BDDRRFGXAOMCGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[(3-phenyloxolan-3-yl)methyl]amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[(3-phenyloxolan-3-yl)methyl]amine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-[(3-phenyltetrahydrofuran-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.65631187
• LogD (pH = 7.4): 1.0867058
• Log P: 2.25505
• 摩尔折射率: 88.8155 cm^3
• 极化性: 33.72572 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.59
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5