({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 629558
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(n(ccn1)C)C(NCc1c(OCC(=C)C)c(OC)ccc1)C(C)C
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CNC(c1nccn1C)C(C)C
• InChI: InChI=1S/C20H29N3O2/c1-14(2)13-25-19-16(8-7-9-17(19)24-6)12-22-18(15(3)4)20-21-10-11-23(20)5/h7-11,15,18,22H,1,12-13H2,2-6H3
• InChIKey: UYYOHXPWYJYZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: ({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-methyl-1-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-2-methyl-1-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9377469
• LogD (pH = 7.4): 3.3392866
• Log P: 3.5499682
• 摩尔折射率: 100.9577 cm^3
• 极化性: 39.552616 Å^3
• 极化表面积: 48.31 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: 1
• Log P: 2.58
• LOG S: -2.9
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 9