4-{2-[bis(propan-2-yl)carbamoyl]-3-methoxyphenyl}thiophene-2-carboxamide

• ChemBase编号: 548757
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C(=O)(c1c(c2cc(sc2)C(=O)N)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1csc(c1)C(=O)N
• InChI: InChI=1S/C19H24N2O3S/c1-11(2)21(12(3)4)19(23)17-14(7-6-8-15(17)24-5)13-9-16(18(20)22)25-10-13/h6-12H,1-5H3,(H2,20,22)
• InChIKey: AVKJLCQOFCMBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[bis(propan-2-yl)carbamoyl]-3-methoxyphenyl}thiophene-2-carboxamide
• IUPAC传统名: 4-[2-(diisopropylcarbamoyl)-3-methoxyphenyl]thiophene-2-carboxamide
• 别名: 4-{2-[(diisopropylamino)carbonyl]-3-methoxyphenyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.702144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.07108
• LogD (pH = 7.4): 3.0710802
• Log P: 3.07108
• 摩尔折射率: 100.8323 cm^3
• 极化性: 39.18154 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.6
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6