3-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-propylurea

• ChemBase编号: 746263
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(N(Cc1n(ccn1)C)CCC)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CCCN(C(=O)Nc1ccc2c(c1)CC(O2)C)Cc1nccn1C
• InChI: InChI=1S/C18H24N4O2/c1-4-8-22(12-17-19-7-9-21(17)3)18(23)20-15-5-6-16-14(11-15)10-13(2)24-16/h5-7,9,11,13H,4,8,10,12H2,1-3H3,(H,20,23)
• InChIKey: LZAMUZMXXDFCJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-propylurea
• IUPAC传统名: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• 别名: N'-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylurea

理论计算性质

JChem

• Acid pKa: 13.948336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8575965
• LogD (pH = 7.4): 2.3881025
• Log P: 2.405731
• 摩尔折射率: 94.6464 cm^3
• 极化性: 35.43187 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5