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

• ChemBase编号: 585180
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(c2n(Cc3nc(on3)C(C)C)ccn2)sc(nc1)N1CCOCC1
• Canonical SMILES: CC(c1onc(n1)Cn1ccnc1c1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C16H20N6O2S/c1-11(2)15-19-13(20-24-15)10-22-4-3-17-14(22)12-9-18-16(25-12)21-5-7-23-8-6-21/h3-4,9,11H,5-8,10H2,1-2H3
• InChIKey: BQJZMWIRSJUXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-imidazol-2-yl)-1,3-thiazol-2-yl]morpholine
• IUPAC传统名: 4-(5-{1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}-1,3-thiazol-2-yl)morpholine
• 别名: 4-(5-{1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-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): 2.4044702
• LogD (pH = 7.4): 2.5952425
• Log P: 2.5984344
• 摩尔折射率: 105.3615 cm^3
• 极化性: 35.65499 Å^3
• 极化表面积: 82.1 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: -0.39
• LOG S: -2.81
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 5