5-(oxolan-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 687449
• 分子式: C18H21NO2S2
• 平均质量: 347.49484
• 单一同位素质量: 347.10137092
• SMILES: s1c(C(=O)NCc2c3c(sc2)CCCC3)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H21NO2S2/c20-18(17-8-7-16(23-17)14-5-3-9-21-14)19-10-12-11-22-15-6-2-1-4-13(12)15/h7-8,11,14H,1-6,9-10H2,(H,19,20)
• InChIKey: XHLJEEPHBFJHIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)thiophene-2-carboxamide
• 别名: N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.794713
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.523833
• LogD (pH = 7.4): 4.523833
• Log P: 4.523833
• 摩尔折射率: 94.6241 cm^3
• 极化性: 35.744328 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: 4.11
• LOG S: -5.24
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4