3-[4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one

• ChemBase编号: 335541
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(N2CCN(C(=O)C3Cc4c(OC3)c(OC)ccc4)CC2)c(=O)[nH]ccn1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C19H22N4O4/c1-26-15-4-2-3-13-11-14(12-27-16(13)15)19(25)23-9-7-22(8-10-23)17-18(24)21-6-5-20-17/h2-6,14H,7-12H2,1H3,(H,21,24)
• InChIKey: CNYFWPNLHTXLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-[4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-1-yl]-1H-pyrazin-2-one
• 别名: 3-{4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.462433
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18399866
• LogD (pH = 7.4): 0.18390484
• Log P: 0.18424092
• 摩尔折射率: 98.192 cm^3
• 极化性: 37.529152 Å^3
• 极化表面积: 83.47 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: -0.12
• LOG S: -3.11
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 3