1-(morpholin-4-yl)-3-{3-[({2-[4-(propan-2-yloxy)phenyl]ethyl}amino)methyl]phenoxy}propan-2-ol

• ChemBase编号: 359406
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: N1(CC(COc2cc(CNCCc3ccc(OC(C)C)cc3)ccc2)O)CCOCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C25H36N2O4/c1-20(2)31-24-8-6-21(7-9-24)10-11-26-17-22-4-3-5-25(16-22)30-19-23(28)18-27-12-14-29-15-13-27/h3-9,16,20,23,26,28H,10-15,17-19H2,1-2H3
• InChIKey: MLFXWGHUAYLBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-{3-[({2-[4-(propan-2-yloxy)phenyl]ethyl}amino)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-[3-({[2-(4-isopropoxyphenyl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[3-({[2-(4-isopropoxyphenyl)ethyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078819
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1729505
• LogD (pH = 7.4): 0.84539765
• Log P: 3.1725786
• 摩尔折射率: 123.8235 cm^3
• 极化性: 48.77236 Å^3
• 极化表面积: 63.19 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: 6
• 质子供体: 2
• Log P: 3.55
• LOG S: -3.02
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 11