2-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 792377
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: C(=O)(N1CCOCC1)COc1c(cc(CN2CCSCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)N1CCOCC1)CN1CCSCC1
• InChI: InChI=1S/C18H26N2O4S/c1-22-17-12-15(13-19-6-10-25-11-7-19)2-3-16(17)24-14-18(21)20-4-8-23-9-5-20/h2-3,12H,4-11,13-14H2,1H3
• InChIKey: KUBRGGBXNCQUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: 4-{[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]acetyl}morpholine

理论计算性质

JChem

• Acid pKa: 16.539772
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0727228
• LogD (pH = 7.4): 0.539077
• Log P: 0.8603512
• 摩尔折射率: 99.6619 cm^3
• 极化性: 38.825134 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.56
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6