N-[2-methyl-2-(morpholin-4-yl)propyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 538338
• 分子式: C20H27N3O4S
• 平均质量: 405.51108
• 单一同位素质量: 405.17222736
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H27N3O4S/c1-20(2,23-8-10-25-11-9-23)14-21-19(24)16-12-15(27-22-16)13-26-17-6-4-5-7-18(17)28-3/h4-7,12H,8-11,13-14H2,1-3H3,(H,21,24)
• InChIKey: YDYLYGFSWXIZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-yl)propyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-methyl-2-(4-morpholinyl)propyl]-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1586485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5917869
• LogD (pH = 7.4): 2.3807127
• Log P: 2.4102738
• 摩尔折射率: 110.9659 cm^3
• 极化性: 42.401283 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.71
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7