1-[4-({[(1-ethyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 495847
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: c1(n(ccn1)CC)CNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2nccn2CC)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C21H32N4O3S/c1-3-25-7-6-23-21(25)14-22-13-17-4-5-19(20(12-17)27-2)28-16-18(26)15-24-8-10-29-11-9-24/h4-7,12,18,22,26H,3,8-11,13-16H2,1-2H3
• InChIKey: BEUCLWVSBYHNET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(1-ethyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[4-({[(1-ethylimidazol-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[4-({[(1-ethyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078799
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.601025
• LogD (pH = 7.4): 0.5117636
• Log P: 1.225374
• 摩尔折射率: 118.1138 cm^3
• 极化性: 46.110138 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: 0.7
• LOG S: -2.53
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9