N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 769662
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nonc1C)OCCNC(=O)CCN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCOc1nonc1C
• InChI: InChI=1S/C19H27N5O3/c1-15-4-3-5-17(14-15)24-11-9-23(10-12-24)8-6-18(25)20-7-13-26-19-16(2)21-27-22-19/h3-5,14H,6-13H2,1-2H3,(H,20,25)
• InChIKey: LZAAYCQMVZAGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.032999
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0638106
• LogD (pH = 7.4): 0.7097061
• Log P: 1.5322827
• 摩尔折射率: 104.9086 cm^3
• 极化性: 38.99501 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.37
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 8