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

• ChemBase编号: 635315
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1cc(NCc2c(ccs2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)NCc1sccc1C)C(c1nocc1)C
• InChI: InChI=1S/C19H21N3O2S/c1-13-8-10-25-18(13)12-20-16-6-4-5-15(11-16)19(23)22(3)14(2)17-7-9-24-21-17/h4-11,14,20H,12H2,1-3H3
• InChIKey: QWSCXHCVPGRTRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[(3-methylthiophen-2-yl)methyl]amino}-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-3-{[(3-methylthiophen-2-yl)methyl]amino}-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-3-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 19.224829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.633227
• LogD (pH = 7.4): 3.6340365
• Log P: 3.6340468
• 摩尔折射率: 101.6936 cm^3
• 极化性: 37.254616 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.08
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6