3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea

• ChemBase编号: 588268
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n2cccc2)cccc1NC(=O)NCC1CN(CC1)CCCOC)C
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C21H30N4O2/c1-17-19(7-5-8-20(17)25-11-3-4-12-25)23-21(26)22-15-18-9-13-24(16-18)10-6-14-27-2/h3-5,7-8,11-12,18H,6,9-10,13-16H2,1-2H3,(H2,22,23,26)
• InChIKey: ABTDZJUDPLNEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea
• IUPAC传统名: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[2-methyl-3-(pyrrol-1-yl)phenyl]urea
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-N'-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.606745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.69699174
• LogD (pH = 7.4): 0.63025236
• Log P: 2.673406
• 摩尔折射率: 120.7662 cm^3
• 极化性: 42.314438 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.54
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 8