4-[5-({2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}methyl)-1,3-thiazol-2-yl]morpholine

• ChemBase编号: 785124
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(ncc(s1)CN1C(c2noc(c2)C(C)C)CCC1)N1CCOCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C18H26N4O2S/c1-13(2)17-10-15(20-24-17)16-4-3-5-22(16)12-14-11-19-18(25-14)21-6-8-23-9-7-21/h10-11,13,16H,3-9,12H2,1-2H3
• InChIKey: YAKFZUAUZRQSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}methyl)-1,3-thiazol-2-yl]morpholine
• IUPAC传统名: 4-(5-{[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: 4-(5-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8631713
• LogD (pH = 7.4): 3.0632064
• Log P: 3.154969
• 摩尔折射率: 99.5336 cm^3
• 极化性: 37.62559 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.15
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5