1-(2-methoxyphenyl)-3-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 779720
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(Nc1c(OC)cccc1)NCC1CN(Cc2cnccc2)CC1
• Canonical SMILES: COc1ccccc1NC(=O)NCC1CCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H24N4O2/c1-25-18-7-3-2-6-17(18)22-19(24)21-12-16-8-10-23(14-16)13-15-5-4-9-20-11-15/h2-7,9,11,16H,8,10,12-14H2,1H3,(H2,21,22,24)
• InChIKey: NUMCUZMFFKYEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(2-methoxyphenyl)-3-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(2-methoxyphenyl)-N'-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.000699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2808431
• LogD (pH = 7.4): 0.48125494
• Log P: 1.5346111
• 摩尔折射率: 98.9826 cm^3
• 极化性: 37.55894 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.56
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6