3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 657692
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)Nc1c(CN2CCOCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCOCC1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C22H25N3O3/c1-16-18-7-3-5-9-20(18)28-21(16)14-23-22(26)24-19-8-4-2-6-17(19)15-25-10-12-27-13-11-25/h2-9H,10-15H2,1H3,(H2,23,24,26)
• InChIKey: LXSFXUFTBZEISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-N'-[2-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.071872
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3505638
• LogD (pH = 7.4): 3.1135623
• Log P: 3.1410022
• 摩尔折射率: 110.484 cm^3
• 极化性: 42.772675 Å^3
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.32
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 5