3-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 584251
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(=O)n(c(c(o1)C)C)CCCN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CCCn1c(=O)oc(c1C)C
• InChI: InChI=1S/C18H24ClN3O2/c1-14-15(2)24-18(23)22(14)8-4-7-20-9-11-21(12-10-20)17-6-3-5-16(19)13-17/h3,5-6,13H,4,7-12H2,1-2H3
• InChIKey: IZNCTWDSUCCCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 3-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-4,5-dimethyl-1,3-oxazol-2-one
• 别名: 3-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-4,5-dimethyl-1,3-oxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8892608
• LogD (pH = 7.4): 2.5877628
• Log P: 3.048129
• 摩尔折射率: 99.1676 cm^3
• 极化性: 37.16741 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.12
• 极化表面积: 41.62 Å^2
• 可自由旋转的化学键: 5