methyl 9-(cyclopentyloxy)-3-[2-(methylsulfanyl)benzoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 348901
• 分子式: C24H28N2O5S
• 平均质量: 456.55452
• 单一同位素质量: 456.17189301
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(SC)cccc1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccccc1SC
• InChI: InChI=1S/C24H28N2O5S/c1-30-24(29)22-18-11-12-25(23(28)17-9-5-6-10-20(17)32-2)13-14-26(18)21(27)15-19(22)31-16-7-3-4-8-16/h5-6,9-10,15-16H,3-4,7-8,11-14H2,1-2H3
• InChIKey: XAZPJUCOYFYALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-[2-(methylsulfanyl)benzoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-[2-(methylsulfanyl)benzoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-[2-(methylthio)benzoyl]-7-oxo-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5849648
• LogD (pH = 7.4): 2.584965
• Log P: 2.584965
• 摩尔折射率: 126.4536 cm^3
• 极化性: 47.54182 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 3.13
• LOG S: -4.21
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4