N-methyl-4-{[(3-methylthiophen-2-yl)methyl]amino}-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}benzamide

• ChemBase编号: 818621
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: n1c(cc(o1)C(C)C)CN(C(=O)c1ccc(NCc2c(ccs2)C)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)NCc1sccc1C)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C21H25N3O2S/c1-14(2)19-11-18(23-26-19)13-24(4)21(25)16-5-7-17(8-6-16)22-12-20-15(3)9-10-27-20/h5-11,14,22H,12-13H2,1-4H3
• InChIKey: AIOJNESOEGBLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[(3-methylthiophen-2-yl)methyl]amino}-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}benzamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-4-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-4-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 18.825289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1519094
• LogD (pH = 7.4): 4.1523337
• Log P: 4.152339
• 摩尔折射率: 111.345 cm^3
• 极化性: 40.852425 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.24
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7