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

• ChemBase编号: 688553
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(n(ccn1)CCOC)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: COCCn1ccnc1CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C17H25N3O2S/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/h4-6,10,14,16H,2-3,7-9,11-13H2,1H3
• InChIKey: JYEZTLWLWACGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9026049
• LogD (pH = 7.4): 1.9125394
• Log P: 1.9695437
• 摩尔折射率: 92.7958 cm^3
• 极化性: 35.907623 Å^3
• 极化表面积: 39.52 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: 1.66
• LOG S: -2.05
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 9