1-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 513498
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(c2ccc(CNC(=O)Nc3cc4c(C(=O)OC4)cc3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C22H25N3O3/c1-15-3-2-10-25(13-15)19-7-4-16(5-8-19)12-23-22(27)24-18-6-9-20-17(11-18)14-28-21(20)26/h4-9,11,15H,2-3,10,12-14H2,1H3,(H2,23,24,27)
• InChIKey: YJNHPWNBWRNMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 1-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-3-(1-oxo-3H-2-benzofuran-5-yl)urea
• 别名: N-[4-(3-methylpiperidin-1-yl)benzyl]-N'-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.698754
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3740811
• LogD (pH = 7.4): 3.6974728
• Log P: 3.703647
• 摩尔折射率: 110.7291 cm^3
• 极化性: 41.079052 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.34
• LOG S: -4.82
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4