{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 632958
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(nc(c(o1)C)CN(CCc1c[nH]nc1)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN(CCc1c[nH]nc1)C)C)F
• InChI: InChI=1S/C18H21FN4O2/c1-12-17(11-23(2)7-6-13-9-20-21-10-13)22-18(25-12)15-8-14(24-3)4-5-16(15)19/h4-5,8-10H,6-7,11H2,1-3H3,(H,20,21)
• InChIKey: ISZOXZUKZGHLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.517546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13905422
• LogD (pH = 7.4): 1.8806026
• Log P: 2.4646864
• 摩尔折射率: 104.7738 cm^3
• 极化性: 35.758858 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.96
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7