1-[2-methoxy-6-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 826715
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: n1n(cc(c1)CCN(Cc1c(OCC(CN2CCOCC2)O)c(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C22H34N4O4/c1-24(8-7-18-13-23-25(2)14-18)15-19-5-4-6-21(28-3)22(19)30-17-20(27)16-26-9-11-29-12-10-26/h4-6,13-14,20,27H,7-12,15-17H2,1-3H3
• InChIKey: QTFZPCJCPQNWGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-6-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-6-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-6-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0786
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5356328
• LogD (pH = 7.4): 0.22722399
• Log P: 1.2101035
• 摩尔折射率: 128.8542 cm^3
• 极化性: 45.505672 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.88
• LOG S: -0.74
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 10