1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 698337
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c2c(n(c1)CCC)ccc(c2)NC(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)NCC1ON=C(C1)CC
• InChI: InChI=1S/C17H23N5O2/c1-3-7-22-11-19-15-9-13(5-6-16(15)22)20-17(23)18-10-14-8-12(4-2)21-24-14/h5-6,9,11,14H,3-4,7-8,10H2,1-2H3,(H2,18,20,23)
• InChIKey: XUBFXMAPNCLTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(1-propyl-1,3-benzodiazol-5-yl)urea
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-N'-(1-propyl-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.018172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2211618
• LogD (pH = 7.4): 2.505519
• Log P: 2.5111914
• 摩尔折射率: 92.5414 cm^3
• 极化性: 35.999157 Å^3
• 极化表面积: 80.54 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: 2.72
• LOG S: -3.92
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 6