N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 446193
• 分子式: C23H26N2O3S
• 平均质量: 410.52914
• 单一同位素质量: 410.1664137
• SMILES: N(C(=O)CC)(Cc1cc(c(cc1)OCCc1sccc1)OC)Cc1ncccc1
• Canonical SMILES: CCC(=O)N(Cc1ccccn1)Cc1ccc(c(c1)OC)OCCc1cccs1
• InChI: InChI=1S/C23H26N2O3S/c1-3-23(26)25(17-19-7-4-5-12-24-19)16-18-9-10-21(22(15-18)27-2)28-13-11-20-8-6-14-29-20/h4-10,12,14-15H,3,11,13,16-17H2,1-2H3
• InChIKey: DWSDJICTQJWSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-{3-methoxy-4-[2-(2-thienyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0233464
• LogD (pH = 7.4): 4.040791
• Log P: 4.0410185
• 摩尔折射率: 114.7266 cm^3
• 极化性: 44.475998 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.75
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8