[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 514147
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: n1c(cco1)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1nocc1)CC1CCCN1CC
• InChI: InChI=1S/C20H36N4O2/c1-3-24-9-4-5-20(24)17-23(16-19-8-13-26-21-19)15-18-6-10-22(11-7-18)12-14-25-2/h8,13,18,20H,3-7,9-12,14-17H2,1-2H3
• InChIKey: AXECRNWGQBXZON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-(1-ethyl-2-pyrrolidinyl)-N-(3-isoxazolylmethyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.96504
• LogD (pH = 7.4): -1.9158888
• Log P: 1.6421082
• 摩尔折射率: 106.812 cm^3
• 极化性: 41.42801 Å^3
• 极化表面积: 44.98 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: 0.82
• 极化表面积: 44.98 Å^2
• 可自由旋转的化学键: 8