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

• ChemBase编号: 555032
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(cc(o1)CNCc1cc(c(OC(C)C)cc1)CC=C)c1cnccc1
• Canonical SMILES: C=CCc1cc(CNCc2onc(c2)c2cccnc2)ccc1OC(C)C
• InChI: InChI=1S/C22H25N3O2/c1-4-6-18-11-17(8-9-22(18)26-16(2)3)13-24-15-20-12-21(25-27-20)19-7-5-10-23-14-19/h4-5,7-12,14,16,24H,1,6,13,15H2,2-3H3
• InChIKey: XHHXAQXJTXIKQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9430305
• LogD (pH = 7.4): 3.6321826
• Log P: 4.0703
• 摩尔折射率: 107.7633 cm^3
• 极化性: 42.686287 Å^3
• 极化表面积: 60.18 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.62
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 9