1-(furan-2-carbonyl)-4-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane

• ChemBase编号: 548220
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1nc(c(o1)C)CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C22H25N3O3/c1-16-6-8-18(9-7-16)21-23-19(17(2)28-21)15-24-10-4-11-25(13-12-24)22(26)20-5-3-14-27-20/h3,5-9,14H,4,10-13,15H2,1-2H3
• InChIKey: JKCUEUVJUMFKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• 别名: 1-(2-furoyl)-4-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6394998
• LogD (pH = 7.4): 2.6669111
• Log P: 2.7241535
• 摩尔折射率: 118.3285 cm^3
• 极化性: 41.25342 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.54
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4