4-{5-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]furan-2-carbonyl}morpholine

• ChemBase编号: 393315
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c2c(n3nccc3)cc(cc2)C)oc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ccc(o1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H19N3O3/c1-14-3-4-15(16(13-14)22-8-2-7-20-22)17-5-6-18(25-17)19(23)21-9-11-24-12-10-21/h2-8,13H,9-12H2,1H3
• InChIKey: VVCPUTFSKRIHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]furan-2-carbonyl}morpholine
• IUPAC传统名: 4-{5-[4-methyl-2-(pyrazol-1-yl)phenyl]furan-2-carbonyl}morpholine
• 别名: 4-{5-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-2-furoyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2793944
• LogD (pH = 7.4): 2.2794502
• Log P: 2.279451
• 摩尔折射率: 94.8118 cm^3
• 极化性: 37.156765 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.65
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 3