1-{3-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 576104
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: c1(n(ccn1)C)SCCNCc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCSc1nccn1C
• InChI: InChI=1S/C20H30N4O3S/c1-23-7-5-22-20(23)28-12-6-21-14-17-3-2-4-19(13-17)27-16-18(25)15-24-8-10-26-11-9-24/h2-5,7,13,18,21,25H,6,8-12,14-16H2,1H3
• InChIKey: OFKFPQRPDNVRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{3-[({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-{3-[({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)methyl]phenoxy}-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078806
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.831724
• LogD (pH = 7.4): -0.24467304
• Log P: 1.5034411
• 摩尔折射率: 113.2012 cm^3
• 极化性: 44.29122 Å^3
• 极化表面积: 71.78 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: 7
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.49
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 11