3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 612650
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(c2cc(NC(=O)NCC(c3occc3)N(C)C)ccc2OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc(cc2)NC(=O)NCC(c1ccco1)N(C)C
• InChI: InChI=1S/C19H24N4O4/c1-4-23-14-10-13(7-8-17(14)27-12-18(23)24)21-19(25)20-11-15(22(2)3)16-6-5-9-26-16/h5-10,15H,4,11-12H2,1-3H3,(H2,20,21,25)
• InChIKey: WZPNHXYELXRCTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-[2-(dimethylamino)-2-(2-furyl)ethyl]-N'-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.853521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0103076
• LogD (pH = 7.4): 0.6208359
• Log P: 0.9664602
• 摩尔折射率: 101.8188 cm^3
• 极化性: 38.396816 Å^3
• 极化表面积: 87.05 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: 2
• Log P: 2.06
• LOG S: -3.67
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6