(2-methoxyethyl)({[4-(5-methylfuran-2-yl)phenyl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 609102
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1ccc(c2oc(cc2)C)cc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)C)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C22H29N3O2/c1-16-6-11-22(27-16)20-9-7-19(8-10-20)14-25(12-13-26-5)15-21-17(2)23-24(4)18(21)3/h6-11H,12-15H2,1-5H3
• InChIKey: SQPYVPXDERVBCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[4-(5-methylfuran-2-yl)phenyl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)({[4-(5-methylfuran-2-yl)phenyl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: (2-methoxyethyl)[4-(5-methyl-2-furyl)benzyl][(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1069651
• LogD (pH = 7.4): 2.8031943
• Log P: 3.257965
• 摩尔折射率: 121.5782 cm^3
• 极化性: 43.037495 Å^3
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.82
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 8