3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 444932
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(OCC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C19H24N2O2S/c1-15-18(24-14-20-15)9-10-19(22)21-11-12-23-17(13-21)8-7-16-5-3-2-4-6-16/h2-6,14,17H,7-13H2,1H3
• InChIKey: OVVLBZMBGRQNML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
• 别名: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-(2-phenylethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9172108
• LogD (pH = 7.4): 2.91754
• Log P: 2.9175444
• 摩尔折射率: 96.0335 cm^3
• 极化性: 37.126255 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.95
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6