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

• ChemBase编号: 372310
• 分子式: C24H29FN2O5
• 平均质量: 444.4958632
• 单一同位素质量: 444.20605026
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)F)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C24H29FN2O5/c1-30-20-8-7-16(13-18(20)25)15-26-10-9-19-23(24(29)31-2)21(32-17-5-3-4-6-17)14-22(28)27(19)12-11-26/h7-8,13-14,17H,3-6,9-12,15H2,1-2H3
• InChIKey: FBXHMXYDKYILFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-[(3-fluoro-4-methoxyphenyl)methyl]-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-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-(3-fluoro-4-methoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1913581
• LogD (pH = 7.4): 2.4707706
• Log P: 2.5851827
• 摩尔折射率: 120.0452 cm^3
• 极化性: 45.382786 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 3.72
• LOG S: -2.63
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5