2-methyl-1-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}azetidin-3-yl)piperidine

• ChemBase编号: 477271
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(nc(c(o1)C)CN1CC(N2C(C)CCCC2)C1)c1c(ccs1)C
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C19H27N3OS/c1-13-7-9-24-18(13)19-20-17(15(3)23-19)12-21-10-16(11-21)22-8-5-4-6-14(22)2/h7,9,14,16H,4-6,8,10-12H2,1-3H3
• InChIKey: WHSAUZISIVEXIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.71700305
• LogD (pH = 7.4): 2.4604757
• Log P: 3.6267347
• 摩尔折射率: 109.2514 cm^3
• 极化性: 38.78585 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.28
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4