5-[2-(methylsulfanyl)phenoxymethyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 857238
• 分子式: C23H25N3O4S
• 平均质量: 439.5273
• 单一同位素质量: 439.1565773
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C23H25N3O4S/c1-31-22-7-3-2-6-21(22)29-16-19-13-20(25-30-19)23(27)26(15-18-5-4-12-28-18)14-17-8-10-24-11-9-17/h2-3,6-11,13,18H,4-5,12,14-16H2,1H3
• InChIKey: NSZFJIADGLHEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)phenoxymethyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[2-(methylsulfanyl)phenoxymethyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[2-(methylthio)phenoxy]methyl}-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9524436
• LogD (pH = 7.4): 3.0604243
• Log P: 3.062044
• 摩尔折射率: 120.4224 cm^3
• 极化性: 45.877598 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.55
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8