1-cyclohexyl-3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]urea

• ChemBase编号: 820909
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(NC1CCCCC1)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)NC1CCCCC1
• InChI: InChI=1S/C18H26N2O3/c1-22-16-8-7-14-9-13(12-23-17(14)10-16)11-19-18(21)20-15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11-12H2,1H3,(H2,19,20,21)
• InChIKey: LRPQTVDLGXRDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]urea
• IUPAC传统名: 1-cyclohexyl-3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]urea
• 别名: N-cyclohexyl-N'-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.8014965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5135765
• LogD (pH = 7.4): 2.5135772
• Log P: 2.5135772
• 摩尔折射率: 88.8854 cm^3
• 极化性: 34.668053 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.24
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 4