3-methyl-N-{[3-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 606815
• 分子式: C23H24N2O3S
• 平均质量: 408.51326
• 单一同位素质量: 408.15076364
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cc(OC2CCOC2)ccc1)Cc1ccncc1
• Canonical SMILES: Cc1ccsc1C(=O)N(Cc1ccncc1)Cc1cccc(c1)OC1COCC1
• InChI: InChI=1S/C23H24N2O3S/c1-17-8-12-29-22(17)23(26)25(14-18-5-9-24-10-6-18)15-19-3-2-4-20(13-19)28-21-7-11-27-16-21/h2-6,8-10,12-13,21H,7,11,14-16H2,1H3
• InChIKey: BTNLAVOUWQQRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[3-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-{[3-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: 3-methyl-N-(4-pyridinylmethyl)-N-[3-(tetrahydro-3-furanyloxy)benzyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5627728
• LogD (pH = 7.4): 3.6707504
• Log P: 3.67237
• 摩尔折射率: 114.0025 cm^3
• 极化性: 43.56183 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.82
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7