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

• ChemBase编号: 742285
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: c1(onc(c1)C)CN(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C14H25N3O2/c1-12-8-14(19-15-12)11-16(2)9-13-4-5-17(10-13)6-7-18-3/h8,13H,4-7,9-11H2,1-3H3
• InChIKey: ZEVGWOZNENZGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]methanamine

理论计算性质

Provided by Chembridge

• LOG S: -0.55
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 0.48

JChem

• 摩尔折射率: 77.1245 cm^3
• 极化性: 29.503208 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.3269763
• LogD (pH = 7.4): -1.8073629
• Log P: 0.3679787