{[5-(oxan-2-yl)furan-2-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 689254
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(oc(cc1)CN(Cc1ncoc1)Cc1ncoc1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C18H21N3O4/c1-2-6-24-17(3-1)18-5-4-16(25-18)9-21(7-14-10-22-12-19-14)8-15-11-23-13-20-15/h4-5,10-13,17H,1-3,6-9H2
• InChIKey: BKNOREVMXCVNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(oxan-2-yl)furan-2-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: {[5-(oxan-2-yl)furan-2-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine
• 别名: 1-(1,3-oxazol-4-yl)-N-(1,3-oxazol-4-ylmethyl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1423821
• LogD (pH = 7.4): 1.1760268
• Log P: 1.176473
• 摩尔折射率: 89.848 cm^3
• 极化性: 34.60624 Å^3
• 极化表面积: 77.67 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: 7
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.69
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7