{[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 843265
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(cc(o1)CN(Cc1cc(c(cc1)OC)COC)C)c1ccncc1
• Canonical SMILES: COCc1cc(ccc1OC)CN(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H23N3O3/c1-23(12-15-4-5-20(25-3)17(10-15)14-24-2)13-18-11-19(22-26-18)16-6-8-21-9-7-16/h4-11H,12-14H2,1-3H3
• InChIKey: YDHYUUQTGLZCIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-[4-methoxy-3-(methoxymethyl)phenyl]-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.256984
• LogD (pH = 7.4): 1.9711411
• Log P: 2.457171
• 摩尔折射率: 101.1704 cm^3
• 极化性: 39.897945 Å^3
• 极化表面积: 60.62 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: 0
• Log P: 1.58
• LOG S: -2.12
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8