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

• ChemBase编号: 713330
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(noc(c1)C)C1N(Cc2c(cc3c(c2)CCC3)OC)CCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCC1c1noc(c1)C
• InChI: InChI=1S/C19H24N2O2/c1-13-9-17(20-23-13)18-7-4-8-21(18)12-16-10-14-5-3-6-15(14)11-19(16)22-2/h9-11,18H,3-8,12H2,1-2H3
• InChIKey: OTLYUBGFCIKYRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1037621
• LogD (pH = 7.4): 3.5605638
• Log P: 3.7524624
• 摩尔折射率: 91.9135 cm^3
• 极化性: 34.822876 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: 2.98
• LOG S: -3.02
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4