N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 482234
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: O1c2c(CC(C1)CNC(=O)CCc1nccnc1)cccc2
• Canonical SMILES: O=C(CCc1cnccn1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O2/c21-17(6-5-15-11-18-7-8-19-15)20-10-13-9-14-3-1-2-4-16(14)22-12-13/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,20,21)
• InChIKey: USGXWVUEOHIFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(pyrazin-2-yl)propanamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-pyrazin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.136215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6993225
• LogD (pH = 7.4): 0.699327
• Log P: 0.69932705
• 摩尔折射率: 82.4199 cm^3
• 极化性: 32.17376 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.15
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5