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

• ChemBase编号: 694468
• 分子式: C20H30N4O4S
• 平均质量: 422.5416
• 单一同位素质量: 422.19877646
• SMILES: c1(nonc1C)CN(Cc1cc(c(OCC(CN2CCSCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN(Cc1nonc1C)C
• InChI: InChI=1S/C20H30N4O4S/c1-15-18(22-28-21-15)13-23(2)11-16-4-5-19(20(10-16)26-3)27-14-17(25)12-24-6-8-29-9-7-24/h4-5,10,17,25H,6-9,11-14H2,1-3H3
• InChIKey: WUUUVBIZIHOSAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078799
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2163372
• LogD (pH = 7.4): 0.34497005
• Log P: 0.87492883
• 摩尔折射率: 115.9213 cm^3
• 极化性: 44.436207 Å^3
• 极化表面积: 84.09 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: 8
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.6
• 极化表面积: 84.09 Å^2
• 可自由旋转的化学键: 9