{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 757326
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: c1(n(ccn1)CCOC)CN(CC1CCOCC1)C
• Canonical SMILES: COCCn1ccnc1CN(CC1CCOCC1)C
• InChI: InChI=1S/C14H25N3O2/c1-16(11-13-3-8-19-9-4-13)12-14-15-5-6-17(14)7-10-18-2/h5-6,13H,3-4,7-12H2,1-2H3
• InChIKey: FCSMQNMVSAWCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7932792
• LogD (pH = 7.4): -0.1384704
• Log P: 0.46782643
• 摩尔折射率: 76.1162 cm^3
• 极化性: 29.500618 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -0.4
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7