methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 535503
• 分子式: C25H27N5O5
• 平均质量: 477.51238
• 单一同位素质量: 477.20121899
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCn1ncnc1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)CCn1cncn1
• InChI: InChI=1S/C25H27N5O5/c1-34-25(33)24-20-6-8-28(22(31)7-9-29-16-26-15-27-29)10-11-30(20)23(32)14-21(24)35-19-12-17-4-2-3-5-18(17)13-19/h2-5,14-16,19H,6-13H2,1H3
• InChIKey: SVIXQBKZYKXQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5133463
• LogD (pH = 7.4): 0.5135863
• Log P: 0.5135893
• 摩尔折射率: 141.2342 cm^3
• 极化性: 48.27485 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.08
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 6