N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide

• ChemBase编号: 668550
• 分子式: C23H24N2O3S
• 平均质量: 408.51326
• 单一同位素质量: 408.15076364
• SMILES: C(=O)(N(C1CC1)Cc1cc(c(cc1)OC)OCCc1ncccc1)c1sccc1
• Canonical SMILES: COc1ccc(cc1OCCc1ccccn1)CN(C(=O)c1cccs1)C1CC1
• InChI: InChI=1S/C23H24N2O3S/c1-27-20-10-7-17(15-21(20)28-13-11-18-5-2-3-12-24-18)16-25(19-8-9-19)23(26)22-6-4-14-29-22/h2-7,10,12,14-15,19H,8-9,11,13,16H2,1H3
• InChIKey: NQQKHJGQTBDBSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{4-methoxy-3-[2-(2-pyridinyl)ethoxy]benzyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6961524
• LogD (pH = 7.4): 3.8810906
• Log P: 3.8841
• 摩尔折射率: 113.2028 cm^3
• 极化性: 43.557644 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -5.06
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8