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

• ChemBase编号: 483347
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(n(ccn1)C)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: Cn1ccnc1CN(Cc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C15H21N3OS/c1-17-6-5-16-15(17)11-18(9-13-4-8-20-12-13)10-14-3-2-7-19-14/h4-6,8,12,14H,2-3,7,9-11H2,1H3
• InChIKey: KRHVCHFWMFXYMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9360276
• LogD (pH = 7.4): 1.9572071
• Log P: 2.016519
• 摩尔折射率: 81.7523 cm^3
• 极化性: 31.52482 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.91
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6