3-(furan-2-ylmethyl)-3-(1-hydroxybutan-2-yl)-1-(4-methanesulfonylphenyl)urea

• ChemBase编号: 699102
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: C(=O)(N(Cc1occc1)C(CO)CC)Nc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CCC(N(C(=O)Nc1ccc(cc1)S(=O)(=O)C)Cc1ccco1)CO
• InChI: InChI=1S/C17H22N2O5S/c1-3-14(12-20)19(11-15-5-4-10-24-15)17(21)18-13-6-8-16(9-7-13)25(2,22)23/h4-10,14,20H,3,11-12H2,1-2H3,(H,18,21)
• InChIKey: JPTHVRWLBQGIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-3-(1-hydroxybutan-2-yl)-1-(4-methanesulfonylphenyl)urea
• IUPAC传统名: 3-(furan-2-ylmethyl)-3-(1-hydroxybutan-2-yl)-1-(4-methanesulfonylphenyl)urea
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-N'-[4-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.498869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1987865
• LogD (pH = 7.4): 1.1987832
• Log P: 1.1987865
• 摩尔折射率: 95.6333 cm^3
• 极化性: 36.828106 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.95
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 7