8-methoxy-N-[2-(pyrazin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 823749
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C1(C(=O)NCCc2nccnc2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C17H19N3O3/c1-22-15-4-2-3-12-9-13(11-23-16(12)15)17(21)20-6-5-14-10-18-7-8-19-14/h2-4,7-8,10,13H,5-6,9,11H2,1H3,(H,20,21)
• InChIKey: BFZYLQNEWARXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[2-(pyrazin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[2-(pyrazin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[2-(2-pyrazinyl)ethyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.850626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54535437
• LogD (pH = 7.4): 0.5453587
• Log P: 0.5453588
• 摩尔折射率: 84.1758 cm^3
• 极化性: 32.864666 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.85
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5