1-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 361779
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(nonc1C)CN(Cc1cc(OCC(CN2CCOCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN(Cc1nonc1C)C
• InChI: InChI=1S/C19H28N4O4/c1-15-19(21-27-20-15)13-22(2)11-16-4-3-5-18(10-16)26-14-17(24)12-23-6-8-25-9-7-23/h3-5,10,17,24H,6-9,11-14H2,1-2H3
• InChIKey: DCTGTUOYQXNOSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078801
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6605947
• LogD (pH = 7.4): 0.34221214
• Log P: 0.4529409
• 摩尔折射率: 103.1725 cm^3
• 极化性: 39.54856 Å^3
• 极化表面积: 84.09 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: 8
• 质子供体: 1
• Log P: 1.17
• LOG S: -0.38
• 极化表面积: 84.09 Å^2
• 可自由旋转的化学键: 9