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

• ChemBase编号: 645480
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)N(Cc1ccncc1)CCCC)cc2)C)C
• Canonical SMILES: CCCCN(C(=O)Nc1ccc2c(c1)N(C)C(=O)C(O2)C)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O3/c1-4-5-12-25(14-16-8-10-22-11-9-16)21(27)23-17-6-7-19-18(13-17)24(3)20(26)15(2)28-19/h6-11,13,15H,4-5,12,14H2,1-3H3,(H,23,27)
• InChIKey: MUEYVUNQJHHYNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.651757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2600698
• LogD (pH = 7.4): 2.3680413
• Log P: 2.3696609
• 摩尔折射率: 108.0973 cm^3
• 极化性: 40.91754 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: 2.63
• LOG S: -2.93
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6