1-[3-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 793018
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: n1c(sc(c1C)C)CCNCc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCc1sc(c(n1)C)C
• InChI: InChI=1S/C21H31N3O3S/c1-16-17(2)28-21(23-16)6-7-22-13-18-4-3-5-20(12-18)27-15-19(25)14-24-8-10-26-11-9-24/h3-5,12,19,22,25H,6-11,13-15H2,1-2H3
• InChIKey: OSRFZYDZGCEXLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078811
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.292807
• LogD (pH = 7.4): -0.03948593
• Log P: 2.0144086
• 摩尔折射率: 112.3205 cm^3
• 极化性: 43.864304 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.73
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10