3-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one

• ChemBase编号: 629895
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(N2CCN(C(=O)C3Cc4c(OCC3)cccc4)CC2)c(=O)[nH]ccn1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C19H22N4O3/c24-18-17(20-6-7-21-18)22-8-10-23(11-9-22)19(25)15-5-12-26-16-4-2-1-3-14(16)13-15/h1-4,6-7,15H,5,8-13H2,(H,21,24)
• InChIKey: OVDGTAATAYBJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]-1H-pyrazin-2-one
• 别名: 3-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazin-1-yl]pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.462433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63033086
• LogD (pH = 7.4): 0.6302373
• Log P: 0.6305734
• 摩尔折射率: 96.4838 cm^3
• 极化性: 36.822273 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.17
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2