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

• ChemBase编号: 359074
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2occc2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C21H22ClN3O3/c1-15-18(23-20(28-15)16-6-2-3-7-17(16)22)14-24-9-5-10-25(12-11-24)21(26)19-8-4-13-27-19/h2-4,6-8,13H,5,9-12,14H2,1H3
• InChIKey: ZHIBBIVCKVVZOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7835366
• LogD (pH = 7.4): 2.7643714
• Log P: 2.814777
• 摩尔折射率: 118.0921 cm^3
• 极化性: 41.39507 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: 2.55
• LOG S: -3.46
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4