3-(furan-2-ylmethyl)-3-(1-hydroxybutan-2-yl)-1-(6-methylpyridin-3-yl)urea

• ChemBase编号: 484831
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C(=O)(N(Cc1occc1)C(CO)CC)Nc1cnc(cc1)C
• Canonical SMILES: CCC(N(C(=O)Nc1ccc(nc1)C)Cc1ccco1)CO
• InChI: InChI=1S/C16H21N3O3/c1-3-14(11-20)19(10-15-5-4-8-22-15)16(21)18-13-7-6-12(2)17-9-13/h4-9,14,20H,3,10-11H2,1-2H3,(H,18,21)
• InChIKey: QJGRNMFSCOWKTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-3-(1-hydroxybutan-2-yl)-1-(6-methylpyridin-3-yl)urea
• IUPAC传统名: 3-(furan-2-ylmethyl)-3-(1-hydroxybutan-2-yl)-1-(6-methylpyridin-3-yl)urea
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-N'-(6-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.26389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1678107
• LogD (pH = 7.4): 1.2706723
• Log P: 1.2721757
• 摩尔折射率: 84.0643 cm^3
• 极化性: 31.674637 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.93
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6