5-methyl-2-(5-methylfuran-2-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole

• ChemBase编号: 610571
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: n1c(oc(c1CN1C(c2nccs2)CCC1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1oc(c(n1)CN1CCCC1c1nccs1)C
• InChI: InChI=1S/C17H19N3O2S/c1-11-5-6-15(21-11)16-19-13(12(2)22-16)10-20-8-3-4-14(20)17-18-7-9-23-17/h5-7,9,14H,3-4,8,10H2,1-2H3
• InChIKey: MCCGUPVDSQMNCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(5-methylfuran-2-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 5-methyl-2-(5-methylfuran-2-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• 别名: 5-methyl-2-(5-methyl-2-furyl)-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}-1,3-oxazole

理论计算性质

JChem

• 摩尔折射率: 99.0141 cm^3
• 极化性: 34.379562 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6152525
• LogD (pH = 7.4): 2.461574
• Log P: 2.4963315

Provided by Chembridge

• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.16