1-[2-methoxy-6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 711659
• 分子式: C20H30N4O5
• 平均质量: 406.476
• 单一同位素质量: 406.22162008
• SMILES: c1(nonc1C)CN(Cc1c(OCC(CN2CCOCC2)O)c(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN(Cc1nonc1C)C
• InChI: InChI=1S/C20H30N4O5/c1-15-18(22-29-21-15)13-23(2)11-16-5-4-6-19(26-3)20(16)28-14-17(25)12-24-7-9-27-10-8-24/h4-6,17,25H,7-14H2,1-3H3
• InChIKey: UDKSZBLUMWXTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-6-({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-[2-methoxy-6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-6-({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: 14.078599
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.2291291
• LogD (pH = 7.4): 0.23177563
• Log P: 0.29526964
• 摩尔折射率: 109.6357 cm^3
• 极化性: 42.08855 Å^3
• 极化表面积: 93.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.91
• LOG S: 0.08
• 极化表面积: 93.32 Å^2
• 可自由旋转的化学键: 9