4-{2-[2-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethyl}morpholine

• ChemBase编号: 762720
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2n(CC(N3CCOCC3)c3cnccc3)ccn2)nc(oc1)C
• Canonical SMILES: Cc1occ(n1)c1nccn1CC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C18H21N5O2/c1-14-21-16(13-25-14)18-20-5-6-23(18)12-17(15-3-2-4-19-11-15)22-7-9-24-10-8-22/h2-6,11,13,17H,7-10,12H2,1H3
• InChIKey: NCLVDWBLTNAPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethyl}morpholine
• IUPAC传统名: 4-{2-[2-(2-methyl-1,3-oxazol-4-yl)imidazol-1-yl]-1-(pyridin-3-yl)ethyl}morpholine
• 别名: 4-{2-[2-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]-1-pyridin-3-ylethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.046919648
• LogD (pH = 7.4): 0.8811247
• Log P: 0.92074037
• 摩尔折射率: 103.0087 cm^3
• 极化性: 36.32242 Å^3
• 极化表面积: 69.21 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: -1.06
• LOG S: 0.23
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5