3-[(1-ethylpyrrolidin-3-yl)methyl]-1-(4-methoxy-2-methylphenyl)urea

• ChemBase编号: 355559
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C(=O)(Nc1c(cc(cc1)OC)C)NCC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CNC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C16H25N3O2/c1-4-19-8-7-13(11-19)10-17-16(20)18-15-6-5-14(21-3)9-12(15)2/h5-6,9,13H,4,7-8,10-11H2,1-3H3,(H2,17,18,20)
• InChIKey: OVPAKBBIIDNGJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethylpyrrolidin-3-yl)methyl]-1-(4-methoxy-2-methylphenyl)urea
• IUPAC传统名: 3-[(1-ethylpyrrolidin-3-yl)methyl]-1-(4-methoxy-2-methylphenyl)urea
• 别名: N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-(4-methoxy-2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 14.439184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4218142
• LogD (pH = 7.4): 0.01676408
• Log P: 1.8980397
• 摩尔折射率: 86.3167 cm^3
• 极化性: 32.470673 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.17
• LOG S: -3.18
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5