N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase编号: 567076
• 分子式: C27H33ClN4O3
• 平均质量: 497.02892
• 单一同位素质量: 496.22411862
• SMILES: c1(c(onc1C)C)CC(=O)NCC(Oc1cc(CN2CCN(c3cc(Cl)ccc3)CC2)ccc1)C
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl)CNC(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C27H33ClN4O3/c1-19(17-29-27(33)16-26-20(2)30-35-21(26)3)34-25-9-4-6-22(14-25)18-31-10-12-32(13-11-31)24-8-5-7-23(28)15-24/h4-9,14-15,19H,10-13,16-18H2,1-3H3,(H,29,33)
• InChIKey: NYKUAIPCNXOFLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• IUPAC传统名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• 别名: N-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-(3,5-dimethyl-4-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.026581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9512329
• LogD (pH = 7.4): 3.6359289
• Log P: 4.06751
• 摩尔折射率: 140.1348 cm^3
• 极化性: 53.128204 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.98
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 9