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

• ChemBase编号: 590958
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(C(=O)N(C(c2cnccc2)C)C)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C20H21N3O3S/c1-14(15-7-6-10-21-12-15)23(2)20(24)17-11-16(26-22-17)13-25-18-8-4-5-9-19(18)27-3/h4-12,14H,13H2,1-3H3
• InChIKey: MSCMPPLJSQQPAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.99117
• LogD (pH = 7.4): 3.0590727
• Log P: 3.0600297
• 摩尔折射率: 106.5865 cm^3
• 极化性: 40.377224 Å^3
• 极化表面积: 68.46 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: 0.94
• LOG S: -1.5
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7