3-cyclopropaneamido-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,4-dimethylbenzamide

• ChemBase编号: 680428
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C(=O)(N(CC1Oc2c(C1)cccc2)C)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C22H24N2O3/c1-14-7-8-17(12-19(14)23-21(25)15-9-10-15)22(26)24(2)13-18-11-16-5-3-4-6-20(16)27-18/h3-8,12,15,18H,9-11,13H2,1-2H3,(H,23,25)
• InChIKey: CLJUUZNNGKHOOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,4-dimethylbenzamide
• IUPAC传统名: 3-cyclopropaneamido-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,4-dimethylbenzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.791415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5458713
• LogD (pH = 7.4): 3.5458713
• Log P: 3.5458715
• 摩尔折射率: 105.7652 cm^3
• 极化性: 39.663723 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.06
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5