N-cyclopropyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 585726
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC2OCCCC2)ccc1)c1sccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCC1CCCCO1)c1cccs1
• InChI: InChI=1S/C21H25NO3S/c23-21(20-8-4-12-26-20)22(17-9-10-17)14-16-5-3-7-18(13-16)25-15-19-6-1-2-11-24-19/h3-5,7-8,12-13,17,19H,1-2,6,9-11,14-15H2
• InChIKey: MAESMVVEVJTENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}thiophene-2-carboxamide
• 别名: N-cyclopropyl-N-[3-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0796437
• LogD (pH = 7.4): 4.0796437
• Log P: 4.0796437
• 摩尔折射率: 102.9624 cm^3
• 极化性: 39.751667 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.83
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7