3-(4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)propan-1-ol

• ChemBase编号: 399939
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)CCCO)c1c(ccc(c1)OC)F
• Canonical SMILES: OCCCN1CCN(CC1)Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C19H26FN3O3/c1-14-18(13-23-9-7-22(8-10-23)6-3-11-24)21-19(26-14)16-12-15(25-2)4-5-17(16)20/h4-5,12,24H,3,6-11,13H2,1-2H3
• InChIKey: DQYRMMXTBVHONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)propan-1-ol
• IUPAC传统名: 3-(4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)propan-1-ol
• 别名: 3-(4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9976209
• LogD (pH = 7.4): 0.75098556
• Log P: 1.3643454
• 摩尔折射率: 108.9266 cm^3
• 极化性: 38.21748 Å^3
• 极化表面积: 61.97 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: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.29
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 7