N-(3-cyclopentylpropyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 674590
• 分子式: C14H21NOS
• 平均质量: 251.38764
• 单一同位素质量: 251.1343853
• SMILES: C(=O)(c1sccc1)N(CCCC1CCCC1)C
• Canonical SMILES: CN(C(=O)c1cccs1)CCCC1CCCC1
• InChI: InChI=1S/C14H21NOS/c1-15(14(16)13-9-5-11-17-13)10-4-8-12-6-2-3-7-12/h5,9,11-12H,2-4,6-8,10H2,1H3
• InChIKey: XXXFPVLQCKPYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-N-methylthiophene-2-carboxamide
• 别名: N-(3-cyclopentylpropyl)-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6650178
• LogD (pH = 7.4): 3.6650178
• Log P: 3.6650178
• 摩尔折射率: 72.2427 cm^3
• 极化性: 27.671766 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.31
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5