3-(2-methoxyphenyl)-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]propanamide

• ChemBase编号: 316196
• 分子式: C26H32N2O3S
• 平均质量: 452.60888
• 单一同位素质量: 452.21336389
• SMILES: c1(cscc1)CN(Cc1cc(OC(CNC(=O)CCc2c(OC)cccc2)C)ccc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCC(Oc1cccc(c1)CN(Cc1ccsc1)C)C
• InChI: InChI=1S/C26H32N2O3S/c1-20(16-27-26(29)12-11-23-8-4-5-10-25(23)30-3)31-24-9-6-7-21(15-24)17-28(2)18-22-13-14-32-19-22/h4-10,13-15,19-20H,11-12,16-18H2,1-3H3,(H,27,29)
• InChIKey: ILTUSSCEWISCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]propanamide
• IUPAC传统名: 3-(2-methoxyphenyl)-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]propanamide
• 别名: 3-(2-methoxyphenyl)-N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.575945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.246707
• LogD (pH = 7.4): 4.019447
• Log P: 4.8215613
• 摩尔折射率: 130.3808 cm^3
• 极化性: 50.66258 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.85
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 11