1-[4-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 628041
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: n1oc(cc1CC)CNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC
• Canonical SMILES: CCc1noc(c1)CNCc1ccc(c(c1)OC)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C21H31N3O5/c1-3-17-11-19(29-23-17)13-22-12-16-4-5-20(21(10-16)26-2)28-15-18(25)14-24-6-8-27-9-7-24/h4-5,10-11,18,22,25H,3,6-9,12-15H2,1-2H3
• InChIKey: BHWIXKQAIBBDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[4-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[4-({[(3-ethyl-5-isoxazolyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07862
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6392972
• LogD (pH = 7.4): 0.912334
• Log P: 1.2269869
• 摩尔折射率: 110.439 cm^3
• 极化性: 42.931183 Å^3
• 极化表面积: 89.22 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: 2
• Log P: 0.37
• LOG S: -1.8
• 极化表面积: 89.22 Å^2
• 可自由旋转的化学键: 9