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

• ChemBase编号: 627014
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: n1c([nH]cc1C)CN(Cc1c(OCC(CN2CCSCC2)O)cccc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1ccccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C20H30N4O2S/c1-16-11-21-20(22-16)14-23(2)12-17-5-3-4-6-19(17)26-15-18(25)13-24-7-9-27-10-8-24/h3-6,11,18,25H,7-10,12-15H2,1-2H3,(H,21,22)
• InChIKey: NGXPDCBUCNHLHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8663924
• LogD (pH = 7.4): 0.7262502
• Log P: 1.3169794
• 摩尔折射率: 111.8915 cm^3
• 极化性: 43.594707 Å^3
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.26
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 9