3-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}-5-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 649774
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(noc(c1)C(C)C)C1N(CCOc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCCN1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C19H26N2O3/c1-14(2)19-13-17(20-24-19)18-5-4-10-21(18)11-12-23-16-8-6-15(22-3)7-9-16/h6-9,13-14,18H,4-5,10-12H2,1-3H3
• InChIKey: UUQHSVTYLYJYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-isopropyl-3-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}-1,2-oxazole
• 别名: 5-isopropyl-3-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}isoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6799016
• LogD (pH = 7.4): 3.2625926
• Log P: 3.5518484
• 摩尔折射率: 93.9675 cm^3
• 极化性: 36.388 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.73
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7