1-[6-(3-methoxyphenoxy)pyridin-3-yl]-3-{2-[(2S)-pyrrolidin-2-yl]ethyl}urea

• ChemBase编号: 365430
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(Nc1cnc(Oc2cc(OC)ccc2)cc1)NCC[C@H]1NCCC1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cn1)NC(=O)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C19H24N4O3/c1-25-16-5-2-6-17(12-16)26-18-8-7-15(13-22-18)23-19(24)21-11-9-14-4-3-10-20-14/h2,5-8,12-14,20H,3-4,9-11H2,1H3,(H2,21,23,24)/t14-/m0/s1
• InChIKey: LSYHPDLNWUVBHR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(3-methoxyphenoxy)pyridin-3-yl]-3-{2-[(2S)-pyrrolidin-2-yl]ethyl}urea
• IUPAC传统名: 1-[6-(3-methoxyphenoxy)pyridin-3-yl]-3-{2-[(2S)-pyrrolidin-2-yl]ethyl}urea
• 别名: N-[6-(3-methoxyphenoxy)pyridin-3-yl]-N'-{2-[(2S)-pyrrolidin-2-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 12.5004225
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2590903
• LogD (pH = 7.4): -1.165329
• Log P: 1.7925968
• 摩尔折射率: 100.156 cm^3
• 极化性: 38.303867 Å^3
• 极化表面积: 84.51 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: 5
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 7