3-{4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 586483
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2CCN(Cc3cc4c(OC(C4)(C)C)cc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: O=c1[nH]ccnc1N1CCN(CC1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H24N4O2/c1-19(2)12-15-11-14(3-4-16(15)25-19)13-22-7-9-23(10-8-22)17-18(24)21-6-5-20-17/h3-6,11H,7-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: VNKFWXVTXOZLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-{4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.462872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43601054
• LogD (pH = 7.4): 1.1845224
• Log P: 1.5168304
• 摩尔折射率: 97.026 cm^3
• 极化性: 37.03363 Å^3
• 极化表面积: 57.17 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: 1.16
• LOG S: -2.67
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3