N-cyclopropyl-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)thiophene-2-carboxamide

• ChemBase编号: 491445
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: C(=O)(N(C1CC1)Cc1cc(OC(COC)C)ccc1)c1sccc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)c1cccs1)C1CC1)C
• InChI: InChI=1S/C19H23NO3S/c1-14(13-22-2)23-17-6-3-5-15(11-17)12-20(16-8-9-16)19(21)18-7-4-10-24-18/h3-7,10-11,14,16H,8-9,12-13H2,1-2H3
• InChIKey: UODCAVQTOAIISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)thiophene-2-carboxamide
• 别名: N-cyclopropyl-N-[3-(2-methoxy-1-methylethoxy)benzyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5860856
• LogD (pH = 7.4): 3.5860856
• Log P: 3.5860856
• 摩尔折射率: 95.569 cm^3
• 极化性: 36.79842 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.14
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7