1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 542036
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c2c(n(c1)CCC)ccc(c2)NC(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H23N5O3/c1-2-7-22-12-19-14-11-13(4-5-15(14)22)20-16(23)18-6-9-21-8-3-10-25-17(21)24/h4-5,11-12H,2-3,6-10H2,1H3,(H2,18,20,23)
• InChIKey: KHFIXNOPHTUCLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-(1-propyl-1,3-benzodiazol-5-yl)urea
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-N'-(1-propyl-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.025955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.964048
• LogD (pH = 7.4): 1.2380764
• Log P: 1.2436161
• 摩尔折射率: 94.3845 cm^3
• 极化性: 36.495422 Å^3
• 极化表面积: 88.49 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: 1.49
• LOG S: -2.99
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6