3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 510983
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)NCCCn1nc(nc1C)C)cc2)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)C(O2)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H24N6O3/c1-11-17(25)23(4)15-10-14(6-7-16(15)27-11)21-18(26)19-8-5-9-24-13(3)20-12(2)22-24/h6-7,10-11H,5,8-9H2,1-4H3,(H2,19,21,26)
• InChIKey: DQBWTXSFYKIVQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8602705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77037
• LogD (pH = 7.4): 0.77131253
• Log P: 0.7713247
• 摩尔折射率: 112.9683 cm^3
• 极化性: 37.645836 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.48
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5