3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[(1-hydroxycyclohexyl)methyl]urea

• ChemBase编号: 399710
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(c(c2c(c1)[nH]cn2)C)C)NC(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(Nc1cc2[nH]cnc2c(c1C)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C17H24N4O2/c1-11-12(2)15-14(19-10-20-15)8-13(11)21-16(22)18-9-17(23)6-4-3-5-7-17/h8,10,23H,3-7,9H2,1-2H3,(H,19,20)(H2,18,21,22)
• InChIKey: SFTUPNJJHYNXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[(1-hydroxycyclohexyl)methyl]urea
• IUPAC传统名: 3-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-1-[(1-hydroxycyclohexyl)methyl]urea
• 别名: N-(4,5-dimethyl-1H-benzimidazol-6-yl)-N'-[(1-hydroxycyclohexyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.643581
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.6926461
• LogD (pH = 7.4): 2.388891
• Log P: 2.447125
• 摩尔折射率: 90.6834 cm^3
• 极化性: 35.122463 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.26
• LOG S: -3.44
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3