ethyl 2-(1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate

• ChemBase编号: 756024
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1C(CC(=O)OCC)CCCC1)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C19H26N2O3S/c1-4-23-18(22)11-15-7-5-6-10-21(15)12-16-14(3)24-19(20-16)17-9-8-13(2)25-17/h8-9,15H,4-7,10-12H2,1-3H3
• InChIKey: RHKAICQJALJEQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-2-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.712334
• LogD (pH = 7.4): 3.3536115
• Log P: 3.7131774
• 摩尔折射率: 109.0993 cm^3
• 极化性: 38.767155 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 4.58
• LOG S: -4.12
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5