5-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole

• ChemBase编号: 824646
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(onc(c1)C)C1N(Cc2cc3c(OC(C3)(C)C)cc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H24N2O2/c1-13-9-18(23-20-13)16-5-4-8-21(16)12-14-6-7-17-15(10-14)11-19(2,3)22-17/h6-7,9-10,16H,4-5,8,11-12H2,1-3H3
• InChIKey: FINGYHBEKCRCFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.64949065
• LogD (pH = 7.4): 2.4116385
• Log P: 3.0999658
• 摩尔折射率: 91.1653 cm^3
• 极化性: 34.897846 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.95
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3