N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-3-methylthiophene-2-carboxamide

• ChemBase编号: 582833
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: c1(C(=O)NCCCOc2cc(CN(C3CCCCC3)C)ccc2)c(ccs1)C
• Canonical SMILES: CN(C1CCCCC1)Cc1cccc(c1)OCCCNC(=O)c1sccc1C
• InChI: InChI=1S/C23H32N2O2S/c1-18-12-15-28-22(18)23(26)24-13-7-14-27-21-11-6-8-19(16-21)17-25(2)20-9-4-3-5-10-20/h6,8,11-12,15-16,20H,3-5,7,9-10,13-14,17H2,1-2H3,(H,24,26)
• InChIKey: ULCBCCIPEZIXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-3-methylthiophene-2-carboxamide
• 别名: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.79896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4880989
• LogD (pH = 7.4): 2.5942667
• Log P: 4.9185414
• 摩尔折射率: 116.9387 cm^3
• 极化性: 44.906277 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: 5.04
• LOG S: -5.54
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9