1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 785110
• 分子式: C24H26FN3O4
• 平均质量: 439.4793432
• 单一同位素质量: 439.19073455
• SMILES: c1(nc(c(o1)C)CN1CCN(Cc2cc3c(OCO3)cc2)CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCN(CC1)Cc1ccc2c(c1)OCO2)F
• InChI: InChI=1S/C24H26FN3O4/c1-16-21(26-24(32-16)19-12-18(29-2)4-5-20(19)25)14-28-9-7-27(8-10-28)13-17-3-6-22-23(11-17)31-15-30-22/h3-6,11-12H,7-10,13-15H2,1-2H3
• InChIKey: MDWSQXXFISAAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6405374
• LogD (pH = 7.4): 3.12991
• Log P: 3.3421943
• 摩尔折射率: 128.1484 cm^3
• 极化性: 45.968025 Å^3
• 极化表面积: 60.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.98
• LOG S: -1.65
• 极化表面积: 60.2 Å^2
• 可自由旋转的化学键: 5