1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

• ChemBase编号: 762477
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Nc1ccc2c(c1)CC(O2)C)C
• InChI: InChI=1S/C19H23N3O3/c1-11-7-12(2)21-18(24-4)16(11)10-20-19(23)22-15-5-6-17-14(9-15)8-13(3)25-17/h5-7,9,13H,8,10H2,1-4H3,(H2,20,22,23)
• InChIKey: CMYRMINLNWMEQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• IUPAC传统名: 1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-N'-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 14.1450615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9617407
• LogD (pH = 7.4): 2.9879131
• Log P: 2.9882574
• 摩尔折射率: 97.5511 cm^3
• 极化性: 36.485004 Å^3
• 极化表面积: 72.48 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: 2
• Log P: 3.05
• LOG S: -4.29
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 4