4-(4-methyl-1,3-thiazole-5-carbonyl)-2-(4-methylpentyl)morpholine

• ChemBase编号: 466962
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)c(ncs1)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1scnc1C)C
• InChI: InChI=1S/C15H24N2O2S/c1-11(2)5-4-6-13-9-17(7-8-19-13)15(18)14-12(3)16-10-20-14/h10-11,13H,4-9H2,1-3H3
• InChIKey: SCYHAXMIONYEOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5351486
• LogD (pH = 7.4): 2.5351624
• Log P: 2.5351627
• 摩尔折射率: 80.8827 cm^3
• 极化性: 31.116898 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.47
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4