3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-(quinolin-7-yl)urea

• ChemBase编号: 596686
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(Nc1cc2ncccc2cc1)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1ccc2c(c1)nccc2
• InChI: InChI=1S/C19H26N4O2/c1-25-11-3-9-23-10-7-15(14-23)13-21-19(24)22-17-6-5-16-4-2-8-20-18(16)12-17/h2,4-6,8,12,15H,3,7,9-11,13-14H2,1H3,(H2,21,22,24)
• InChIKey: WUTROTZWXIZCQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-(quinolin-7-yl)urea
• IUPAC传统名: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-(quinolin-7-yl)urea
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-N'-quinolin-7-ylurea

理论计算性质

JChem

• Acid pKa: 13.305461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0294087
• LogD (pH = 7.4): -0.68722683
• Log P: 1.3561206
• 摩尔折射率: 99.8939 cm^3
• 极化性: 39.18475 Å^3
• 极化表面积: 66.49 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: 2.11
• LOG S: -3.5
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7