N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 386466
• 分子式: C20H20ClN5O2
• 平均质量: 397.8581
• 单一同位素质量: 397.13055259
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)CCn1nc(cc1)C
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C20H20ClN5O2/c1-13-2-6-26(25-13)7-3-19(27)24-11-16-9-15-8-14(10-17(21)20(15)28-16)18-12-22-4-5-23-18/h2,4-6,8,10,12,16H,3,7,9,11H2,1H3,(H,24,27)
• InChIKey: FVAUTZPRSPCHDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.386111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6086055
• LogD (pH = 7.4): 1.6096725
• Log P: 1.6096863
• 摩尔折射率: 115.843 cm^3
• 极化性: 41.74392 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.58
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6