3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 745845
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1c(noc1CCNC(=O)Nc1cc2N(C(=O)COc2cc1)CC)C1CC1
• Canonical SMILES: CCN1C(=O)COc2c1cc(cc2)NC(=O)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C18H21N5O4/c1-2-23-13-9-12(5-6-14(13)26-10-16(23)24)20-18(25)19-8-7-15-21-17(22-27-15)11-3-4-11/h5-6,9,11H,2-4,7-8,10H2,1H3,(H2,19,20,25)
• InChIKey: ZHQLHKNCPWOPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-N'-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.864428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4395113
• LogD (pH = 7.4): 1.4395112
• Log P: 1.4395114
• 摩尔折射率: 98.4047 cm^3
• 极化性: 36.22858 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.4
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6