2-[4-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 673581
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1n(cc(c1)CCN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)C)C
• Canonical SMILES: CN(Cc1ccc(cc1)OCC(=O)N1CCOCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C20H28N4O3/c1-22(8-7-18-13-21-23(2)15-18)14-17-3-5-19(6-4-17)27-16-20(25)24-9-11-26-12-10-24/h3-6,13,15H,7-12,14,16H2,1-2H3
• InChIKey: YHXCWPFSUYHYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1454563
• LogD (pH = 7.4): -0.5959014
• Log P: 1.0978581
• 摩尔折射率: 116.1096 cm^3
• 极化性: 40.20658 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.63
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8