[(dimethyl-1,2-oxazol-4-yl)methyl]({2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)methylamine

• ChemBase编号: 571797
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: c1(c(onc1C)C)CN(Cc1c(OCc2cc(F)ccc2)c(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1OCc1cccc(c1)F)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C22H25FN2O3/c1-15-20(16(2)28-24-15)13-25(3)12-18-8-6-10-21(26-4)22(18)27-14-17-7-5-9-19(23)11-17/h5-11H,12-14H2,1-4H3
• InChIKey: VXTWVRDQQADKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl]({2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl]({2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-{2-[(3-fluorobenzyl)oxy]-3-methoxybenzyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4371364
• LogD (pH = 7.4): 3.7578483
• Log P: 3.886425
• 摩尔折射率: 108.1519 cm^3
• 极化性: 40.760353 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.47
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8