2-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 390886
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)COc2ccc(CN(Cc3nocc3)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccon1)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C18H23N3O3/c1-20(13-16-8-11-24-19-16)12-15-4-6-17(7-5-15)23-14-18(22)21-9-2-3-10-21/h4-8,11H,2-3,9-10,12-14H2,1H3
• InChIKey: BMPBEHSSMDSHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• 别名: (isoxazol-3-ylmethyl)methyl[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]amine

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2321068
• LogD (pH = 7.4): 1.3735297
• Log P: 1.451652
• 摩尔折射率: 91.8375 cm^3
• 极化性: 35.163193 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.46
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7