1-[(1R)-1-phenylpropyl]-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 510624
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)N[C@@H](c1ccccc1)CC)C)C
• Canonical SMILES: CC[C@H](c1ccccc1)NC(=O)Nc1cc2n(C)c(=O)n(c2cc1C)C
• InChI: InChI=1S/C20H24N4O2/c1-5-15(14-9-7-6-8-10-14)21-19(25)22-16-12-18-17(11-13(16)2)23(3)20(26)24(18)4/h6-12,15H,5H2,1-4H3,(H2,21,22,25)/t15-/m1/s1
• InChIKey: MSKLMFCCNFLLGM-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R)-1-phenylpropyl]-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[(1R)-1-phenylpropyl]-3-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-[(1R)-1-phenylpropyl]-N'-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.5077715
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.540241
• LogD (pH = 7.4): 3.5402408
• Log P: 3.540241
• 摩尔折射率: 103.2596 cm^3
• 极化性: 38.49352 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.81
• LOG S: -5.02
• 极化表面积: 68.06 Å^2
• 可自由旋转的化学键: 4