1-(2-methoxy-4-{[(2-methylpropyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 766755
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: N1(CC(COc2c(cc(cc2)CNCC(C)C)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCC(C)C)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C19H32N2O4/c1-15(2)11-20-12-16-4-5-18(19(10-16)23-3)25-14-17(22)13-21-6-8-24-9-7-21/h4-5,10,15,17,20,22H,6-9,11-14H2,1-3H3
• InChIKey: IPDAELQUWZMEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[(2-methylpropyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-4-{[(2-methylpropyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-{4-[(isobutylamino)methyl]-2-methoxyphenoxy}-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078644
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6372356
• LogD (pH = 7.4): -0.78751266
• Log P: 1.6303644
• 摩尔折射率: 99.0327 cm^3
• 极化性: 39.254387 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.89
• LOG S: -1.25
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 8