1-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 680908
• 分子式: C19H30N2O3S2
• 平均质量: 398.5831
• 单一同位素质量: 398.16978483
• SMILES: N1(Cc2cc(c(OCC(CN3CCSCC3)O)cc2)OC)CCSCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN1CCSCC1
• InChI: InChI=1S/C19H30N2O3S2/c1-23-19-12-16(13-20-4-8-25-9-5-20)2-3-18(19)24-15-17(22)14-21-6-10-26-11-7-21/h2-3,12,17,22H,4-11,13-15H2,1H3
• InChIKey: VRKPCTHCYIIYCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4353383
• LogD (pH = 7.4): 0.89141333
• Log P: 1.7099272
• 摩尔折射率: 112.2289 cm^3
• 极化性: 43.95753 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.98
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8