1-(2-methoxy-5-methylphenyl)-3-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 329393
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(CC(CNC(=O)Nc2c(ccc(c2)C)OC)CC1)C1CCOCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC1CCN(C1)C1CCOCC1)C
• InChI: InChI=1S/C19H29N3O3/c1-14-3-4-18(24-2)17(11-14)21-19(23)20-12-15-5-8-22(13-15)16-6-9-25-10-7-16/h3-4,11,15-16H,5-10,12-13H2,1-2H3,(H2,20,21,23)
• InChIKey: SZMZYZTYTLXTTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-methylphenyl)-3-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(2-methoxy-5-methylphenyl)-3-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(2-methoxy-5-methylphenyl)-N'-{[1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.004925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.937632
• LogD (pH = 7.4): -0.8848481
• Log P: 1.5024179
• 摩尔折射率: 100.0436 cm^3
• 极化性: 37.965397 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.94
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5