1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase编号: 706929
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc2oc(=O)n(c2cc1)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H21N5O4/c1-4-22-14-6-5-13(10-15(14)27-18(22)26)21-16(24)19-7-8-23-12(3)9-11(2)20-17(23)25/h5-6,9-10H,4,7-8H2,1-3H3,(H2,19,21,24)
• InChIKey: XCXUBGQHSSKNID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC传统名: 1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.178199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54423386
• LogD (pH = 7.4): 0.5442333
• Log P: 0.54423404
• 摩尔折射率: 100.8672 cm^3
• 极化性: 36.940014 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.45
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 5