N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 421027
• 分子式: C26H31N3O5S
• 平均质量: 497.60644
• 单一同位素质量: 497.19844211
• SMILES: N(C(=O)c1sccc1)(Cc1cc(c(c(c1)OC)OCCN1CCOCC1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(cc(c1OCCN1CCOCC1)OC)CN(C(=O)c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C26H31N3O5S/c1-31-22-16-21(17-23(32-2)25(22)34-14-11-28-9-12-33-13-10-28)19-29(18-20-5-7-27-8-6-20)26(30)24-4-3-15-35-24/h3-8,15-17H,9-14,18-19H2,1-2H3
• InChIKey: HCQLHADGPBFMHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: N-{3,5-dimethoxy-4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0300064
• LogD (pH = 7.4): 2.7247474
• Log P: 2.7425237
• 摩尔折射率: 135.3712 cm^3
• 极化性: 52.075863 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.12
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9