1-{3-[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]propyl}pyrrolidin-2-one

• ChemBase编号: 669145
• 分子式: C22H35N3O5
• 平均质量: 421.5304
• 单一同位素质量: 421.25767124
• SMILES: N1(C(=O)CCC1)CCCNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCCN2CCCC2=O)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H35N3O5/c1-28-21-14-18(15-23-7-3-9-25-8-2-4-22(25)27)5-6-20(21)30-17-19(26)16-24-10-12-29-13-11-24/h5-6,14,19,23,26H,2-4,7-13,15-17H2,1H3
• InChIKey: FOYGDAFZTIVYPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]propyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]propyl}pyrrolidin-2-one
• 别名: 1-[3-({4-[2-hydroxy-3-(4-morpholinyl)propoxy]-3-methoxybenzyl}amino)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.0786295
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.301887
• LogD (pH = 7.4): -2.1396604
• Log P: -0.08143719
• 摩尔折射率: 115.3395 cm^3
• 极化性: 45.27705 Å^3
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.55
• LOG S: -0.44
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 11