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

• ChemBase编号: 826490
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c1(nn2c(c1)CN(C(=O)C1Cc3c(OC1)c(OC)ccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCCN(C2)C(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C20H23N3O5/c1-26-17-6-3-5-13-9-14(12-28-18(13)17)19(24)22-7-4-8-23-15(11-22)10-16(21-23)20(25)27-2/h3,5-6,10,14H,4,7-9,11-12H2,1-2H3
• InChIKey: KZOSHSLUVOPADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-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): 1.3115181
• LogD (pH = 7.4): 1.3115183
• Log P: 1.3115183
• 摩尔折射率: 112.5397 cm^3
• 极化性: 38.90308 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.31
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4