N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methyl-4-phenylthiophene-3-carboxamide

• ChemBase编号: 658402
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: c1(c(c(sc1)C)c1ccccc1)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1csc(c1c1ccccc1)C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C21H25NO3S/c1-15-19(16-5-3-2-4-6-16)18(14-26-15)20(23)22-17-7-10-25-21(13-17)8-11-24-12-9-21/h2-6,14,17H,7-13H2,1H3,(H,22,23)
• InChIKey: RRGGUXKAXOLQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methyl-4-phenylthiophene-3-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methyl-4-phenylthiophene-3-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-5-methyl-4-phenylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.677674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.967231
• LogD (pH = 7.4): 2.9672313
• Log P: 2.9672313
• 摩尔折射率: 104.172 cm^3
• 极化性: 41.02787 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.62
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3