methyl[1-(1,2-oxazol-3-yl)ethyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 829576
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(nocc1)C(N(Cc1sc(cc1)CN1CCCC1)C)C
• Canonical SMILES: CC(c1ccon1)N(Cc1ccc(s1)CN1CCCC1)C
• InChI: InChI=1S/C16H23N3OS/c1-13(16-7-10-20-17-16)18(2)11-14-5-6-15(21-14)12-19-8-3-4-9-19/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3
• InChIKey: RCZJWDHGAZQACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(1,2-oxazol-3-yl)ethyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[1-(1,2-oxazol-3-yl)ethyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: (1-isoxazol-3-ylethyl)methyl{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.122349
• LogD (pH = 7.4): 1.3651747
• Log P: 3.0464122
• 摩尔折射率: 87.3847 cm^3
• 极化性: 33.447598 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.88
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6