N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide

• ChemBase编号: 561871
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)N1CCN(Cc3occc3)CC1)cc2)C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccco1)Nc1ccc2c(c1)N(C)C(=O)C(O2)C
• InChI: InChI=1S/C20H24N4O4/c1-14-19(25)22(2)17-12-15(5-6-18(17)28-14)21-20(26)24-9-7-23(8-10-24)13-16-4-3-11-27-16/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,21,26)
• InChIKey: MONPRRLGGDUIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide
• 别名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(2-furylmethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.669539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20441295
• LogD (pH = 7.4): 1.1277546
• Log P: 1.1708006
• 摩尔折射率: 104.8216 cm^3
• 极化性: 39.51305 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.11
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3