N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 412301
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12n(nc(c1)CNC(=O)C1Cc3c(OC1)cccc3)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C20H24N4O3/c1-14(25)23-7-4-8-24-18(12-23)10-17(22-24)11-21-20(26)16-9-15-5-2-3-6-19(15)27-13-16/h2-3,5-6,10,16H,4,7-9,11-13H2,1H3,(H,21,26)
• InChIKey: IUEMPQJVVHYMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.841044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30592084
• LogD (pH = 7.4): 0.30594873
• Log P: 0.30594924
• 摩尔折射率: 111.8182 cm^3
• 极化性: 38.636395 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.33
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3