3-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-(2-methylpropyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 316483
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2cc(NC(=O)N(Cc3ncccc3)CC(C)C)ccc2OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc(cc2)NC(=O)N(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C21H26N4O3/c1-4-25-18-11-16(8-9-19(18)28-14-20(25)26)23-21(27)24(12-15(2)3)13-17-7-5-6-10-22-17/h5-11,15H,4,12-14H2,1-3H3,(H,23,27)
• InChIKey: BHBANZFUBUCPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-(2-methylpropyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-1-(2-methylpropyl)-1-(pyridin-2-ylmethyl)urea
• 别名: N'-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-isobutyl-N-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.646513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1419466
• LogD (pH = 7.4): 2.1593535
• Log P: 2.1595807
• 摩尔折射率: 107.7004 cm^3
• 极化性: 40.918682 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.49
• LOG S: -2.81
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6