dimethyl[(1S)-1-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-phenylethyl]amine

• ChemBase编号: 862162
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(nc(no1)CN1CCN(CC1)C)[C@@H](N(C)C)Cc1ccccc1
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)[C@@H](N(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H27N5O/c1-21(2)16(13-15-7-5-4-6-8-15)18-19-17(20-24-18)14-23-11-9-22(3)10-12-23/h4-8,16H,9-14H2,1-3H3/t16-/m0/s1
• InChIKey: DFUACKPSYJGQNO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(1S)-1-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-phenylethyl]amine
• IUPAC传统名: dimethyl[(1S)-1-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-phenylethyl]amine
• 别名: (1S)-N,N-dimethyl-1-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5355489
• LogD (pH = 7.4): 1.6462471
• Log P: 2.2965608
• 摩尔折射率: 97.7602 cm^3
• 极化性: 37.215767 Å^3
• 极化表面积: 48.64 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: 6
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.94
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 6