N,N-dimethyl-4-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]piperazine-1-sulfonamide

• ChemBase编号: 746898
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(N1CCN(C(=O)Cn2c(=O)c3c(nc2)cccc3)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N(C)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H21N5O4S/c1-18(2)26(24,25)21-9-7-19(8-10-21)15(22)11-20-12-17-14-6-4-3-5-13(14)16(20)23/h3-6,12H,7-11H2,1-2H3
• InChIKey: TWFDYVMLHHJHCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[2-(4-oxoquinazolin-3-yl)acetyl]piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-[(4-oxo-3(4H)-quinazolinyl)acetyl]-1-piperazinesulfonamide

理论计算性质

JChem

• 摩尔折射率: 97.9867 cm^3
• 极化性: 37.138878 Å^3
• 极化表面积: 93.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.213018
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3739793
• LogD (pH = 7.4): -1.3728533
• Log P: -1.3728389

Provided by Chembridge

• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: -1.53
• LOG S: -1.97