1-methyl-1-[1-(3-methylpyridin-2-yl)propan-2-yl]-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 571460
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C(=O)(N(C(Cc1ncccc1C)C)C)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: CC(N(C(=O)Nc1ccc2c(c1)COC2=O)C)Cc1ncccc1C
• InChI: InChI=1S/C19H21N3O3/c1-12-5-4-8-20-17(12)9-13(2)22(3)19(24)21-15-6-7-16-14(10-15)11-25-18(16)23/h4-8,10,13H,9,11H2,1-3H3,(H,21,24)
• InChIKey: SNHJRTQMORYUCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.582449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.505533
• LogD (pH = 7.4): 2.6328316
• Log P: 2.6347487
• 摩尔折射率: 96.0639 cm^3
• 极化性: 36.018654 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.26
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4