3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-[(1-hydroxycyclohexyl)methyl]urea

• ChemBase编号: 637499
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(n(c2c1cc(NC(=O)NCC1(O)CCCCC1)cc2)CC)CC
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)NC(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H28N4O2/c1-3-17-22-15-12-14(8-9-16(15)23(17)4-2)21-18(24)20-13-19(25)10-6-5-7-11-19/h8-9,12,25H,3-7,10-11,13H2,1-2H3,(H2,20,21,24)
• InChIKey: CKAOYZXOYMSSCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-[(1-hydroxycyclohexyl)methyl]urea
• IUPAC传统名: 3-(1,2-diethyl-1,3-benzodiazol-5-yl)-1-[(1-hydroxycyclohexyl)methyl]urea
• 别名: N-(1,2-diethyl-1H-benzimidazol-5-yl)-N'-[(1-hydroxycyclohexyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.999146
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.260338
• LogD (pH = 7.4): 2.8084488
• Log P: 2.8243668
• 摩尔折射率: 99.3139 cm^3
• 极化性: 38.802235 Å^3
• 极化表面积: 79.18 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: 3
• Log P: 3.01
• LOG S: -4.28
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5