1-[3-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 757481
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c1(c(onc1C)C)CN(Cc1cc(OCC(CN2CCOCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C21H31N3O4/c1-16-21(17(2)28-22-16)14-23(3)12-18-5-4-6-20(11-18)27-15-19(25)13-24-7-9-26-10-8-24/h4-6,11,19,25H,7-10,12-15H2,1-3H3
• InChIKey: MPQDSWHYJYHIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[3-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(3-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}phenoxy)-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8230886
• LogD (pH = 7.4): 0.9084087
• Log P: 1.3467305
• 摩尔折射率: 109.9158 cm^3
• 极化性: 42.159306 Å^3
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.61
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 9