2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 864660
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: N1(C(=O)CN(C(=O)c2cc3c(OCCO3)cc2)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H19N3O4/c1-14-12-24(17-5-3-2-4-16(17)11-22)20(25)13-23(14)21(26)15-6-7-18-19(10-15)28-9-8-27-18/h2-7,10,14H,8-9,12-13H2,1H3
• InChIKey: CIDKHTXUNHHNDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-5-methyl-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.24806
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6618682
• LogD (pH = 7.4): 1.6618682
• Log P: 1.6618683
• 摩尔折射率: 101.5364 cm^3
• 极化性: 38.600285 Å^3
• 极化表面积: 82.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.1
• 极化表面积: 82.87 Å^2
• 可自由旋转的化学键: 2