[2-(1H-imidazol-1-yl)ethyl]({[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl})methylamine

• ChemBase编号: 657076
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(cc(c(cc1OC)C)CN(CCn1cncc1)C)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN(CCn1cncc1)C
• InChI: InChI=1S/C18H27N3O/c1-14(2)17-11-16(15(3)10-18(17)22-5)12-20(4)8-9-21-7-6-19-13-21/h6-7,10-11,13-14H,8-9,12H2,1-5H3
• InChIKey: HNMDAVQQEUKKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-1-yl)ethyl]({[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl})methylamine
• IUPAC传统名: [2-(imidazol-1-yl)ethyl][(5-isopropyl-4-methoxy-2-methylphenyl)methyl]methylamine
• 别名: 2-(1H-imidazol-1-yl)-N-(5-isopropyl-4-methoxy-2-methylbenzyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17348765
• LogD (pH = 7.4): 2.0779972
• Log P: 3.4223287
• 摩尔折射率: 92.2364 cm^3
• 极化性: 35.28672 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.52
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7