[(4-methyl-1H-imidazol-5-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 839545
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(c(nc[nH]1)C)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: Cc1nc[nH]c1CN(Cc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C15H21N3OS/c1-12-15(17-11-16-12)9-18(7-13-4-6-20-10-13)8-14-3-2-5-19-14/h4,6,10-11,14H,2-3,5,7-9H2,1H3,(H,16,17)
• InChIKey: CIJSDQAVOQKDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methyl-1H-imidazol-5-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(5-methyl-3H-imidazol-4-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(4-methyl-1H-imidazol-5-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.055376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13578548
• LogD (pH = 7.4): 1.4810921
• Log P: 1.771048
• 摩尔折射率: 81.9976 cm^3
• 极化性: 31.529003 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.3
• LOG S: -2.28
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6