3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea

• ChemBase编号: 526811
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)N(CCCC1OCCC1)C)C)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(NC(=O)N(CCCC1CCCO1)C)c(c2)C)CC
• InChI: InChI=1S/C21H32N4O3/c1-5-24-18-13-15(3)17(14-19(18)25(6-2)21(24)27)22-20(26)23(4)11-7-9-16-10-8-12-28-16/h13-14,16H,5-12H2,1-4H3,(H,22,26)
• InChIKey: ZKSBDSFJGDHEPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
• IUPAC传统名: 3-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
• 别名: N'-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.41469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8098738
• LogD (pH = 7.4): 2.8098733
• Log P: 2.8098738
• 摩尔折射率: 111.8628 cm^3
• 极化性: 41.77138 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.47
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 7