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

• ChemBase编号: 851638
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: n1c(onc1C(C)C)C1N(Cc2sc(nc2)N2CCOCC2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C17H25N5O2S/c1-12(2)15-19-16(24-20-15)14-4-3-5-22(14)11-13-10-18-17(25-13)21-6-8-23-9-7-21/h10,12,14H,3-9,11H2,1-2H3
• InChIKey: XJSXNVMNJGQCDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1776729
• LogD (pH = 7.4): 3.168859
• Log P: 3.2206638
• 摩尔折射率: 98.2374 cm^3
• 极化性: 36.783566 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: -0.17
• LOG S: -0.7
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5