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

• ChemBase编号: 831207
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: c1(n(ccn1)C)CNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2nccn2C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C20H30N4O3S/c1-23-6-5-22-20(23)13-21-12-16-3-4-18(19(11-16)26-2)27-15-17(25)14-24-7-9-28-10-8-24/h3-6,11,17,21,25H,7-10,12-15H2,1-2H3
• InChIKey: HVPLVSPGNOUZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-({[(1-methylimidazol-2-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-({[(1-methyl-1H-imidazol-2-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9573452
• LogD (pH = 7.4): 0.1531229
• Log P: 0.8685661
• 摩尔折射率: 113.3652 cm^3
• 极化性: 44.2702 Å^3
• 极化表面积: 71.78 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: 7
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.54
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9