3,5-dimethyl-4-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole

• ChemBase编号: 489319
• 分子式: C14H18N2OS
• 平均质量: 262.37052
• 单一同位素质量: 262.11398421
• SMILES: c1(C2N(Cc3cscc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccsc1)C
• InChI: InChI=1S/C14H18N2OS/c1-10-14(11(2)17-15-10)13-4-3-6-16(13)8-12-5-7-18-9-12/h5,7,9,13H,3-4,6,8H2,1-2H3
• InChIKey: CMZNZTFPNDDBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole
• 别名: 3,5-dimethyl-4-[1-(3-thienylmethyl)pyrrolidin-2-yl]isoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.20133524
• LogD (pH = 7.4): 1.5648364
• Log P: 2.580599
• 摩尔折射率: 74.7135 cm^3
• 极化性: 28.081984 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.58
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3