1-(3,4-dimethylphenyl)-3-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 453425
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(Nc1cc(c(cc1)C)C)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H25N3O2/c1-14-5-6-17(10-15(14)2)21-19(23)20-11-16-7-8-22(12-16)13-18-4-3-9-24-18/h3-6,9-10,16H,7-8,11-13H2,1-2H3,(H2,20,21,23)
• InChIKey: SYHAGSPWSGGBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-3-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(3,4-dimethylphenyl)-3-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(3,4-dimethylphenyl)-N'-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.979643
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.16251774
• LogD (pH = 7.4): 1.921358
• Log P: 2.997044
• 摩尔折射率: 97.1496 cm^3
• 极化性: 36.33144 Å^3
• 极化表面积: 57.51 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: 3.05
• LOG S: -4.19
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 5