3-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 688441
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)C(Oc2c1ccc(NC(=O)N(Cc1cnccc1)CCOC)c2)C)C
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)OC(C(=O)N2C)C)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O4/c1-14-19(25)23(2)17-7-6-16(11-18(17)28-14)22-20(26)24(9-10-27-3)13-15-5-4-8-21-12-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,22,26)
• InChIKey: OHRGPXAGJBVMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 3-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-1-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)urea
• 别名: N'-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.114012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9265582
• LogD (pH = 7.4): 0.9977767
• Log P: 0.9987864
• 摩尔折射率: 105.2672 cm^3
• 极化性: 39.79377 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.83
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6