3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]urea

• ChemBase编号: 664555
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NC(=O)NCC(COc1ccc(cc1)C)O)C
• Canonical SMILES: OC(COc1ccc(cc1)C)CNC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H24N4O4/c1-13-4-7-16(8-5-13)28-12-15(25)11-21-19(26)22-14-6-9-17-18(10-14)24(3)20(27)23(17)2/h4-10,15,25H,11-12H2,1-3H3,(H2,21,22,26)
• InChIKey: APDDETWNRRATDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]urea
• IUPAC传统名: 3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]urea
• 别名: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-[2-hydroxy-3-(4-methylphenoxy)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.304058
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8903852
• LogD (pH = 7.4): 1.8903846
• Log P: 1.8903852
• 摩尔折射率: 106.2189 cm^3
• 极化性: 39.825188 Å^3
• 极化表面积: 94.14 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: 3
• Log P: 2.71
• LOG S: -4.32
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 6