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

• ChemBase编号: 851942
• 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(Cc2cscc2)C)ccc1)C)C1CCCCC1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)C1CCCCC1)C
• InChI: InChI=1S/C23H32N2O2S/c1-18(14-24-23(26)21-8-4-3-5-9-21)27-22-10-6-7-19(13-22)15-25(2)16-20-11-12-28-17-20/h6-7,10-13,17-18,21H,3-5,8-9,14-16H2,1-2H3,(H,24,26)
• InChIKey: BQNTZKKYENVFTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.735887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2389717
• LogD (pH = 7.4): 4.011712
• Log P: 4.8138266
• 摩尔折射率: 115.7969 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: 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: -4.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9