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

• ChemBase编号: 338571
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: c1(cscc1)CN(Cc1cc(OC(CNC(=O)CC2CCCC2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)CC1CCCC1)C
• InChI: InChI=1S/C23H32N2O2S/c1-18(14-24-23(26)13-19-6-3-4-7-19)27-22-9-5-8-20(12-22)15-25(2)16-21-10-11-28-17-21/h5,8-12,17-19H,3-4,6-7,13-16H2,1-2H3,(H,24,26)
• InChIKey: CQYJLUJKSKBDEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.786824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9830046
• LogD (pH = 7.4): 3.7557447
• Log P: 4.5578594
• 摩尔折射率: 115.771 cm^3
• 极化性: 45.188297 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.59
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 10