N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 645397
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C18H23N3O3S/c1-20(12-14-4-3-5-16(10-14)25-2)18(22)17-11-15(24-19-17)13-21-6-8-23-9-7-21/h3-5,10-11H,6-9,12-13H2,1-2H3
• InChIKey: CHXVZXMMWYGAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8466127
• LogD (pH = 7.4): 2.0145984
• Log P: 2.0172217
• 摩尔折射率: 100.866 cm^3
• 极化性: 38.022198 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.74
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6