3-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-{3-[(pyridin-3-yl)amino]propyl}urea

• ChemBase编号: 856431
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)C(Oc2c1ccc(c2)NC(=O)NCCCNc1cnccc1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OC(C(=O)N2C)C)NCCCNc1cccnc1
• InChI: InChI=1S/C19H23N5O3/c1-13-18(25)24(2)16-7-6-14(11-17(16)27-13)23-19(26)22-10-4-9-21-15-5-3-8-20-12-15/h3,5-8,11-13,21H,4,9-10H2,1-2H3,(H2,22,23,26)
• InChIKey: QNUSZDNRQLUBID-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-{3-[(pyridin-3-yl)amino]propyl}urea
• IUPAC传统名: 3-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-1-[3-(pyridin-3-ylamino)propyl]urea
• 别名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[3-(pyridin-3-ylamino)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.312905
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.12287445
• LogD (pH = 7.4): 0.4256821
• Log P: 0.43207148
• 摩尔折射率: 103.8626 cm^3
• 极化性: 38.398376 Å^3
• 极化表面积: 95.59 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: 4
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.5
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6