1-(3,4-dimethoxyphenyl)-3-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 475533
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(Cc2c(C)cccc2)CC(CNC(=O)Nc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C22H29N3O3/c1-16-6-4-5-7-18(16)15-25-11-10-17(14-25)13-23-22(26)24-19-8-9-20(27-2)21(12-19)28-3/h4-9,12,17H,10-11,13-15H2,1-3H3,(H2,23,24,26)
• InChIKey: BFCQVIFJPVVMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-3-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-3-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-(3,4-dimethoxyphenyl)-N'-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.749412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21896647
• LogD (pH = 7.4): 1.2062786
• Log P: 3.1080337
• 摩尔折射率: 112.6439 cm^3
• 极化性: 42.740273 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.73
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7