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

• ChemBase编号: 581309
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(ncc(s1)CN1C(c2onc(c2)C)CCC1)N1CCCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C16H22N4OS/c1-12-9-15(21-18-12)14-5-4-8-20(14)11-13-10-17-16(22-13)19-6-2-3-7-19/h9-10,14H,2-8,11H2,1H3
• InChIKey: YJSWFZZTXTXZIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC传统名: 3-methyl-5-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 3-methyl-5-{1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]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): 0.4583668
• LogD (pH = 7.4): 2.1197515
• Log P: 2.5099204
• 摩尔折射率: 88.7709 cm^3
• 极化性: 33.235477 Å^3
• 极化表面积: 45.4 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: 0.47
• LOG S: -0.92
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4