methyl({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 435788
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(noc1CN(Cc1cc(c(OC(C)C)cc1)CC=C)C)c1ncccc1
• Canonical SMILES: C=CCc1cc(ccc1OC(C)C)CN(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C22H26N4O2/c1-5-8-18-13-17(10-11-20(18)27-16(2)3)14-26(4)15-21-24-22(25-28-21)19-9-6-7-12-23-19/h5-7,9-13,16H,1,8,14-15H2,2-4H3
• InChIKey: GXOPGQTUZJTIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[4-isopropoxy-3-(prop-2-en-1-yl)phenyl]methyl}(methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (3-allyl-4-isopropoxybenzyl)methyl[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4159496
• LogD (pH = 7.4): 4.6673594
• Log P: 4.7729244
• 摩尔折射率: 121.9565 cm^3
• 极化性: 42.959225 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.22
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 9