(furan-2-ylmethyl)({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})(3-methylbutan-2-yl)amine

• ChemBase编号: 664826
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(n(ccn1)CCOC)CN(Cc1occc1)C(C(C)C)C
• Canonical SMILES: COCCn1ccnc1CN(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C17H27N3O2/c1-14(2)15(3)20(12-16-6-5-10-22-16)13-17-18-7-8-19(17)9-11-21-4/h5-8,10,14-15H,9,11-13H2,1-4H3
• InChIKey: WTKMDSXNUGUJEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})(3-methylbutan-2-yl)amine
• IUPAC传统名: (furan-2-ylmethyl)({[1-(2-methoxyethyl)imidazol-2-yl]methyl})(3-methylbutan-2-yl)amine
• 别名: (1,2-dimethylpropyl)(2-furylmethyl){[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.64059865
• LogD (pH = 7.4): 2.2169394
• Log P: 2.4916375
• 摩尔折射率: 87.9892 cm^3
• 极化性: 34.14777 Å^3
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.4
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 9