methyl 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 760852
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3c(OCCO3)cc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCCN(C2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H19N3O5/c1-24-18(23)14-10-13-11-20(5-2-6-21(13)19-14)17(22)12-3-4-15-16(9-12)26-8-7-25-15/h3-4,9-10H,2,5-8,11H2,1H3
• InChIKey: SUIHPANUPUYMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93446684
• LogD (pH = 7.4): 0.93446714
• Log P: 0.93446714
• 摩尔折射率: 103.8304 cm^3
• 极化性: 35.034897 Å^3
• 极化表面积: 82.89 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: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.2
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3