5-(oxolan-2-yl)-N-[(4-phenyloxan-4-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 474931
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: s1c(C(=O)NCC2(c3ccccc3)CCOCC2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H25NO3S/c23-20(19-9-8-18(26-19)17-7-4-12-25-17)22-15-21(10-13-24-14-11-21)16-5-2-1-3-6-16/h1-3,5-6,8-9,17H,4,7,10-15H2,(H,22,23)
• InChIKey: MTTQCMTVCHVGPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-[(4-phenyloxan-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-[(4-phenyloxan-4-yl)methyl]thiophene-2-carboxamide
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.87707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.367816
• LogD (pH = 7.4): 3.3678157
• Log P: 3.367816
• 摩尔折射率: 103.272 cm^3
• 极化性: 39.76851 Å^3
• 极化表面积: 47.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.33
• 极化表面积: 47.56 Å^2