N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-5-methylthiophene-2-carboxamide

• ChemBase编号: 633383
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: c1(sc(cc1)C)C(=O)NCCCOc1cc(CN(C2CCCCC2)C)ccc1
• Canonical SMILES: CN(C1CCCCC1)Cc1cccc(c1)OCCCNC(=O)c1ccc(s1)C
• InChI: InChI=1S/C23H32N2O2S/c1-18-12-13-22(28-18)23(26)24-14-7-15-27-21-11-6-8-19(16-21)17-25(2)20-9-4-3-5-10-20/h6,8,11-13,16,20H,3-5,7,9-10,14-15,17H2,1-2H3,(H,24,26)
• InChIKey: MJNCLRKAAGAINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-5-methylthiophene-2-carboxamide
• 别名: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.5756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6205384
• LogD (pH = 7.4): 2.7267063
• Log P: 5.050981
• 摩尔折射率: 116.9538 cm^3
• 极化性: 44.910034 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.44
• LOG S: -5.75
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9