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

• ChemBase编号: 670350
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1nc(c(o1)C)CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H22ClN3O3/c1-15-18(23-20(28-15)16-5-7-17(22)8-6-16)14-24-9-3-10-25(12-11-24)21(26)19-4-2-13-27-19/h2,4-8,13H,3,9-12,14H2,1H3
• InChIKey: KKBCWYOJOQYZLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)-1,4-diazepane
• 别名: 1-{[2-(4-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): 1.7513771
• LogD (pH = 7.4): 2.7603438
• Log P: 2.814777
• 摩尔折射率: 118.0921 cm^3
• 极化性: 41.37928 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: 2.8
• LOG S: -3.71
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4