N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 818987
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: n1c(cc(o1)CNC(=O)C(NC(=O)c1sccc1)(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C20H21N3O4S/c1-20(2,22-18(24)17-8-5-9-28-17)19(25)21-12-15-11-16(23-27-15)13-6-4-7-14(10-13)26-3/h4-11H,12H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: GIBNOUBEGJIPBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-[2-({[3-(3-methoxyphenyl)isoxazol-5-yl]methyl}amino)-1,1-dimethyl-2-oxoethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.655368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7411141
• LogD (pH = 7.4): 2.7411125
• Log P: 2.7411146
• 摩尔折射率: 106.0932 cm^3
• 极化性: 41.311565 Å^3
• 极化表面积: 93.46 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: 2
• Log P: 2.44
• LOG S: -4.2
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7