N-(2,5-dimethylphenyl)-3-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}propanamide

• ChemBase编号: 481305
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: O1c2c(CC1C)cc(cc2)CNCCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C21H26N2O2/c1-14-4-5-15(2)19(10-14)23-21(24)8-9-22-13-17-6-7-20-18(12-17)11-16(3)25-20/h4-7,10,12,16,22H,8-9,11,13H2,1-3H3,(H,23,24)
• InChIKey: PYHSTPDCYZJJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}propanamide
• 别名: N-(2,5-dimethylphenyl)-3-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 14.305046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9563873
• LogD (pH = 7.4): 2.4084816
• Log P: 4.0065274
• 摩尔折射率: 102.6413 cm^3
• 极化性: 38.940865 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 3.73
• LOG S: -4.85
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6