N-[4-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]-2-methylfuran-3-carboxamide

• ChemBase编号: 750147
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)c2ccc(NC(=O)c3c(occ3)C)cc2)C(C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN(C1C)C(=O)c1ccc(cc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C19H21N3O4/c1-12-18(24)21(3)9-10-22(12)19(25)14-4-6-15(7-5-14)20-17(23)16-8-11-26-13(16)2/h4-8,11-12H,9-10H2,1-3H3,(H,20,23)
• InChIKey: VXYOWBDJMQRACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[4-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]-2-methylfuran-3-carboxamide
• 别名: N-{4-[(2,4-dimethyl-3-oxopiperazin-1-yl)carbonyl]phenyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.210115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2185619
• LogD (pH = 7.4): 1.2185556
• Log P: 1.218562
• 摩尔折射率: 98.3515 cm^3
• 极化性: 35.984818 Å^3
• 极化表面积: 82.86 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.44
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3