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

• ChemBase编号: 567103
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: n1c(noc1CN1CCN(C(=O)c2occc2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H19ClN4O3/c20-15-5-1-4-14(12-15)18-21-17(27-22-18)13-23-7-3-8-24(10-9-23)19(25)16-6-2-11-26-16/h1-2,4-6,11-12H,3,7-10,13H2
• InChIKey: QMJOGKIERONCDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1582465
• LogD (pH = 7.4): 2.7915564
• Log P: 2.8102307
• 摩尔折射率: 113.0078 cm^3
• 极化性: 38.77648 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.6
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4