[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 578505
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(CN(C(c2nocc2)C)C)c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CN(C(c1nocc1)C)C
• InChI: InChI=1S/C17H22N2O2/c1-12(16-7-8-21-18-16)19(2)11-15-9-13-5-4-6-14(13)10-17(15)20-3/h7-10,12H,4-6,11H2,1-3H3
• InChIKey: BWQUAUMIKLZBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: (1-isoxazol-3-ylethyl)[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.461982
• LogD (pH = 7.4): 3.4521966
• Log P: 3.5039115
• 摩尔折射率: 83.9714 cm^3
• 极化性: 31.945858 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: 3.09
• LOG S: -2.92
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5