[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 625542
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(ncc(s1)CN(Cc1nc(on1)C1CCC1)CC)N1CCOCC1
• Canonical SMILES: CCN(Cc1cnc(s1)N1CCOCC1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H25N5O2S/c1-2-21(12-15-19-16(24-20-15)13-4-3-5-13)11-14-10-18-17(25-14)22-6-8-23-9-7-22/h10,13H,2-9,11-12H2,1H3
• InChIKey: RQRKDIFTPQCDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7292757
• LogD (pH = 7.4): 2.9664257
• Log P: 2.9704676
• 摩尔折射率: 98.4985 cm^3
• 极化性: 36.784042 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.57
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 7