N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 738791
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(CC1(C)CCN(C1)C)C
• InChI: InChI=1S/C20H27N3O3S/c1-20(9-10-22(2)13-20)14-23(3)19(24)16-11-15(26-21-16)12-25-17-7-5-6-8-18(17)27-4/h5-8,11H,9-10,12-14H2,1-4H3
• InChIKey: ZJMOHAGGZVHZPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-5-{[2-(methylthio)phenoxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33509487
• LogD (pH = 7.4): 1.3599781
• Log P: 2.7134006
• 摩尔折射率: 109.6242 cm^3
• 极化性: 41.689938 Å^3
• 极化表面积: 58.81 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: 1.29
• LOG S: -3.14
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7