dimethyl(2-{[(2-methyl-1,3-oxazol-4-yl)methyl](oxolan-2-ylmethyl)amino}ethyl)amine

• ChemBase编号: 688171
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: n1c(coc1C)CN(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1coc(n1)C)CC1CCCO1)C
• InChI: InChI=1S/C14H25N3O2/c1-12-15-13(11-19-12)9-17(7-6-16(2)3)10-14-5-4-8-18-14/h11,14H,4-10H2,1-3H3
• InChIKey: YPDUYMPJJXZUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(2-methyl-1,3-oxazol-4-yl)methyl](oxolan-2-ylmethyl)amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(2-methyl-1,3-oxazol-4-yl)methyl](oxolan-2-ylmethyl)amino}ethyl)amine
• 别名: N,N-dimethyl-N'-[(2-methyl-1,3-oxazol-4-yl)methyl]-N'-(tetrahydrofuran-2-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7582045
• LogD (pH = 7.4): -1.216685
• Log P: 0.49830413
• 摩尔折射率: 75.5024 cm^3
• 极化性: 29.502369 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -0.5
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7