3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-(2-hydroxyethyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 617673
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(=O)n(c2c(n1C)ccc(NC(=O)N(Cc1n(ccn1)C)CCO)c2)C
• Canonical SMILES: OCCN(C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)Cc1nccn1C
• InChI: InChI=1S/C17H22N6O3/c1-20-7-6-18-15(20)11-23(8-9-24)16(25)19-12-4-5-13-14(10-12)22(3)17(26)21(13)2/h4-7,10,24H,8-9,11H2,1-3H3,(H,19,25)
• InChIKey: BUHUPPQOVVMCOI-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-hydroxyethyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea
• 别名: N'-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.180832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7484462
• LogD (pH = 7.4): -0.21795897
• Log P: -0.20033129
• 摩尔折射率: 97.6431 cm^3
• 极化性: 35.995037 Å^3
• 极化表面积: 93.94 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: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.15
• 极化表面积: 97.32 Å^2
• 可自由旋转的化学键: 5