N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 829236
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C(=O)(N[C@@H]1[C@H](COC1)OCC)c1ccc(NCc2c(ccs2)C)cc1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1ccc(cc1)NCc1sccc1C
• InChI: InChI=1S/C19H24N2O3S/c1-3-24-17-12-23-11-16(17)21-19(22)14-4-6-15(7-5-14)20-10-18-13(2)8-9-25-18/h4-9,16-17,20H,3,10-12H2,1-2H3,(H,21,22)/t16-,17-/m0/s1
• InChIKey: OKVVUVBMJLYPGE-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-4-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 15.743671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8815367
• LogD (pH = 7.4): 2.8819766
• Log P: 2.8819823
• 摩尔折射率: 100.9776 cm^3
• 极化性: 37.865692 Å^3
• 极化表面积: 59.59 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: 2
• Log P: 3.05
• LOG S: -4.44
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7