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

• ChemBase编号: 860077
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C17H28N2O2S/c1-13(2)5-4-6-15-11-19(9-10-21-15)17(20)8-7-16-14(3)18-12-22-16/h12-13,15H,4-11H2,1-3H3
• InChIKey: QMTCWIIEAVCURO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9595633
• LogD (pH = 7.4): 2.9598925
• Log P: 2.9598968
• 摩尔折射率: 89.6891 cm^3
• 极化性: 34.9822 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.67
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6