2-chloro-6-methoxy-3-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol

• ChemBase编号: 745564
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: n1c(noc1CN(Cc1c(c(c(cc1)OC)O)Cl)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1ccc(c(c1Cl)O)OC)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20ClN3O3/c1-3-11-24(12-15-9-10-16(26-2)19(25)18(15)21)13-17-22-20(23-27-17)14-7-5-4-6-8-14/h3-10,25H,1,11-13H2,2H3
• InChIKey: KYHDCRCJQMAZSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-3-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol
• IUPAC传统名: 2-chloro-6-methoxy-3-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol
• 别名: 3-({allyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-2-chloro-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.422181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.651463
• LogD (pH = 7.4): 4.7512865
• Log P: 4.7926846
• 摩尔折射率: 116.9791 cm^3
• 极化性: 40.813564 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.21
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 8