N-(cyclohex-1-en-1-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 491061
• 分子式: C16H21NO2S
• 平均质量: 291.40844
• 单一同位素质量: 291.12929992
• SMILES: s1c(C(=O)NCC2=CCCCC2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCC1=CCCCC1
• InChI: InChI=1S/C16H21NO2S/c18-16(17-11-12-5-2-1-3-6-12)15-9-8-14(20-15)13-7-4-10-19-13/h5,8-9,13H,1-4,6-7,10-11H2,(H,17,18)
• InChIKey: TYBZOQRDGQNXQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.886035
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2208817
• LogD (pH = 7.4): 3.2208817
• Log P: 3.2208817
• 摩尔折射率: 82.0034 cm^3
• 极化性: 31.085144 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.01
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4