3-[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]-N-(2-methylphenyl)propanamide

• ChemBase编号: 677660
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: O1c2c(CC1CN(CCC(=O)Nc1c(C)cccc1)C)cccc2
• Canonical SMILES: CN(CC1Cc2c(O1)cccc2)CCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C20H24N2O2/c1-15-7-3-5-9-18(15)21-20(23)11-12-22(2)14-17-13-16-8-4-6-10-19(16)24-17/h3-10,17H,11-14H2,1-2H3,(H,21,23)
• InChIKey: XTEXDSLZBRUKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]-N-(2-methylphenyl)propanamide
• IUPAC传统名: 3-[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]-N-(2-methylphenyl)propanamide
• 别名: 3-[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]-N-(2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.300576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5290113
• LogD (pH = 7.4): 2.2147968
• Log P: 3.596594
• 摩尔折射率: 97.6226 cm^3
• 极化性: 37.180183 Å^3
• 极化表面积: 41.57 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: 3.52
• LOG S: -4.57
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6