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

• ChemBase编号: 640040
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: C(=O)(NCC(Oc1cc(CN(Cc2sccc2)C)ccc1)C)C1CCCCC1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC(CNC(=O)C1CCCCC1)C
• InChI: InChI=1S/C23H32N2O2S/c1-18(15-24-23(26)20-9-4-3-5-10-20)27-21-11-6-8-19(14-21)16-25(2)17-22-12-7-13-28-22/h6-8,11-14,18,20H,3-5,9-10,15-17H2,1-2H3,(H,24,26)
• InChIKey: LFQAIFKTKDXZKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.698215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1825738
• LogD (pH = 7.4): 3.9506853
• Log P: 4.9462657
• 摩尔折射率: 115.581 cm^3
• 极化性: 45.190964 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.66
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9