N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)-3-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase编号: 525791
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: C(=O)(N(Cc1nnc(o1)CC)C(C)C)c1cc(NCc2sccc2)ccc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1cccc(c1)NCc1cccs1)C(C)C
• InChI: InChI=1S/C20H24N4O2S/c1-4-18-22-23-19(26-18)13-24(14(2)3)20(25)15-7-5-8-16(11-15)21-12-17-9-6-10-27-17/h5-11,14,21H,4,12-13H2,1-3H3
• InChIKey: HSNJMYBQUAZYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)-3-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-3-[(thiophen-2-ylmethyl)amino]benzamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-3-[(2-thienylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 19.24463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7565982
• LogD (pH = 7.4): 2.7574232
• Log P: 2.7574337
• 摩尔折射率: 109.7263 cm^3
• 极化性: 40.0795 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.8
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8