[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 599732
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(nocc1)C(N(Cc1cc2c(OC(C2)(C)C)cc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C17H22N2O2/c1-12(15-7-8-20-18-15)19(4)11-13-5-6-16-14(9-13)10-17(2,3)21-16/h5-9,12H,10-11H2,1-4H3
• InChIKey: PALXGRPHTDTEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: [(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-isoxazol-3-yl-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7351769
• LogD (pH = 7.4): 3.0910497
• Log P: 3.233266
• 摩尔折射率: 83.4568 cm^3
• 极化性: 32.023224 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.85
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4