3-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-[3-(propan-2-yloxy)phenyl]urea

• ChemBase编号: 691665
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Nc1cc(OC(C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)OC(C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H24N4O3/c1-13(2)27-16-7-5-6-15(11-16)22-19(25)21-12-14-8-9-17-18(10-14)24(4)20(26)23(17)3/h5-11,13H,12H2,1-4H3,(H2,21,22,25)
• InChIKey: SINHGXNVQGIKEN-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)methyl]-1-[3-(propan-2-yloxy)phenyl]urea
• IUPAC传统名: 3-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-(3-isopropoxyphenyl)urea
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-N'-(3-isopropoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.128472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7034338
• LogD (pH = 7.4): 2.703433
• Log P: 2.703434
• 摩尔折射率: 104.9062 cm^3
• 极化性: 39.255184 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 3.22
• LOG S: -4.64
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 5