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

• ChemBase编号: 472440
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(n(ccn1)CCOC)CN(Cc1cscc1)Cc1occc1
• Canonical SMILES: COCCn1ccnc1CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C17H21N3O2S/c1-21-9-7-20-6-5-18-17(20)13-19(11-15-4-10-23-14-15)12-16-3-2-8-22-16/h2-6,8,10,14H,7,9,11-13H2,1H3
• InChIKey: SZXNDAREJAUEIN-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})(thiophen-3-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)({[1-(2-methoxyethyl)imidazol-2-yl]methyl})(thiophen-3-ylmethyl)amine
• 别名: (2-furylmethyl){[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5578961
• LogD (pH = 7.4): 2.306132
• Log P: 2.3356743
• 摩尔折射率: 91.5446 cm^3
• 极化性: 35.034473 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: 1.87
• LOG S: -2.2
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 9