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

• ChemBase编号: 742569
• 分子式: C20H32N2O4S
• 平均质量: 396.54408
• 单一同位素质量: 396.20827851
• SMILES: N1(Cc2cc(c(OCC(CN3CCSCC3)O)cc2)OC)CCCOCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN1CCOCCC1
• InChI: InChI=1S/C20H32N2O4S/c1-24-20-13-17(14-21-5-2-9-25-10-6-21)3-4-19(20)26-16-18(23)15-22-7-11-27-12-8-22/h3-4,13,18,23H,2,5-12,14-16H2,1H3
• InChIKey: IMPKXQOSMNHTEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1605082
• LogD (pH = 7.4): 0.24588166
• Log P: 1.1902276
• 摩尔折射率: 110.8087 cm^3
• 极化性: 43.43234 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.17
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8