3-(4-methoxy-2-methylphenyl)-1-[(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]urea

• ChemBase编号: 426846
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(Nc1c(cc(cc1)OC)C)NCC1=CCCN(C1)CCC
• Canonical SMILES: CCCN1CCC=C(C1)CNC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C18H27N3O2/c1-4-9-21-10-5-6-15(13-21)12-19-18(22)20-17-8-7-16(23-3)11-14(17)2/h6-8,11H,4-5,9-10,12-13H2,1-3H3,(H2,19,20,22)
• InChIKey: LKSGFCCTRDCDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylphenyl)-1-[(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]urea
• IUPAC传统名: 3-(4-methoxy-2-methylphenyl)-1-[(1-propyl-5,6-dihydro-2H-pyridin-3-yl)methyl]urea
• 别名: N-(4-methoxy-2-methylphenyl)-N'-[(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.397516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4956592
• LogD (pH = 7.4): 1.1415619
• Log P: 2.6518557
• 摩尔折射率: 96.1595 cm^3
• 极化性: 35.91341 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.73
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6