1-(cyclobutylmethyl)-3-(2-methyl-1-benzofuran-5-yl)-1-(oxolan-2-ylmethyl)urea

• ChemBase编号: 817828
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)(N(CC1OCCC1)CC1CCC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)NC(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C20H26N2O3/c1-14-10-16-11-17(7-8-19(16)25-14)21-20(23)22(12-15-4-2-5-15)13-18-6-3-9-24-18/h7-8,10-11,15,18H,2-6,9,12-13H2,1H3,(H,21,23)
• InChIKey: UQYBTNRHQGTPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-(2-methyl-1-benzofuran-5-yl)-1-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 1-(cyclobutylmethyl)-3-(2-methyl-1-benzofuran-5-yl)-1-(oxolan-2-ylmethyl)urea
• 别名: N-(cyclobutylmethyl)-N'-(2-methyl-1-benzofuran-5-yl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.142428
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3271825
• LogD (pH = 7.4): 3.3271818
• Log P: 3.3271825
• 摩尔折射率: 98.1796 cm^3
• 极化性: 38.2888 Å^3
• 极化表面积: 54.71 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: 3.36
• LOG S: -4.57
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5