1-(3-methoxyphenyl)-3-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 778693
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(onc(c1)C)CN1CC(CNC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)NCC1CCN(C1)Cc1onc(c1)C
• InChI: InChI=1S/C18H24N4O3/c1-13-8-17(25-21-13)12-22-7-6-14(11-22)10-19-18(23)20-15-4-3-5-16(9-15)24-2/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H2,19,20,23)
• InChIKey: LGRGNUZYFGEDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-3-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 1-(3-methoxyphenyl)-3-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-(3-methoxyphenyl)-N'-({1-[(3-methylisoxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 13.160415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3140428
• LogD (pH = 7.4): 0.4517702
• Log P: 1.1682003
• 摩尔折射率: 97.0505 cm^3
• 极化性: 36.222412 Å^3
• 极化表面积: 79.63 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: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.0
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 6