N-[2-(pyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 755753
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCc1cnccn1
• InChI: InChI=1S/C15H15N3O3/c19-15(18-6-5-11-9-16-7-8-17-11)14-10-20-12-3-1-2-4-13(12)21-14/h1-4,7-9,14H,5-6,10H2,(H,18,19)
• InChIKey: PONQIGQVHGUQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[2-(pyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[2-(2-pyrazinyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.809254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20065989
• LogD (pH = 7.4): 0.20066254
• Log P: 0.20066428
• 摩尔折射率: 74.0402 cm^3
• 极化性: 29.194607 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.29
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4