N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 860234
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H26N4O3/c25-20(7-6-15-12-16-13-21-9-3-11-24(16)23-15)22-10-8-17-14-26-18-4-1-2-5-19(18)27-17/h1-2,4-5,12,17,21H,3,6-11,13-14H2,(H,22,25)
• InChIKey: WKBJCHRTIOAQLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.369292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3203988
• LogD (pH = 7.4): -0.6989729
• Log P: 0.5754372
• 摩尔折射率: 112.769 cm^3
• 极化性: 39.545147 Å^3
• 极化表面积: 77.41 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 6