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

• ChemBase编号: 379519
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: c1(CN2CCCOCC2)c(OCC(CN2CCSCC2)O)cccc1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CN1CCOCCC1
• InChI: InChI=1S/C19H30N2O3S/c22-18(15-21-8-12-25-13-9-21)16-24-19-5-2-1-4-17(19)14-20-6-3-10-23-11-7-20/h1-2,4-5,18,22H,3,6-16H2
• InChIKey: KHBJMZNYTFLZIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2350767
• LogD (pH = 7.4): 0.23311493
• Log P: 1.347899
• 摩尔折射率: 104.3455 cm^3
• 极化性: 40.909924 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.11
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7