N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 675043
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1cc2c(OCC2)cc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1ccc2c(c1)CCO2)C)C
• InChI: InChI=1S/C19H22N2O2/c1-13-6-8-20-17(10-13)11-14(2)21(3)19(22)16-4-5-18-15(12-16)7-9-23-18/h4-6,8,10,12,14H,7,9,11H2,1-3H3
• InChIKey: IEKCPXUUEULXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7114773
• LogD (pH = 7.4): 2.9055388
• Log P: 2.9087372
• 摩尔折射率: 90.7955 cm^3
• 极化性: 34.53314 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.19
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4