4-{1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 857692
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(C2N(Cc3c(cc4c(c3)CCC4)OCC)CCC2)c(onc1C)C
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C21H28N2O2/c1-4-24-20-12-17-8-5-7-16(17)11-18(20)13-23-10-6-9-19(23)21-14(2)22-25-15(21)3/h11-12,19H,4-10,13H2,1-3H3
• InChIKey: GKVZWNQEUKMUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-{1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• 别名: 4-{1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4141802
• LogD (pH = 7.4): 3.1876056
• Log P: 4.0069795
• 摩尔折射率: 101.7007 cm^3
• 极化性: 38.42639 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: 3.97
• LOG S: -4.07
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5