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

• ChemBase编号: 415896
• 分子式: C26H27FN2O5
• 平均质量: 466.5013832
• 单一同位素质量: 466.19040019
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OC)ccc1)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COc1cccc(c1)CN1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OCc1ccc(cc1)F
• InChI: InChI=1S/C26H27FN2O5/c1-32-21-5-3-4-19(14-21)16-28-11-10-22-25(26(31)33-2)23(15-24(30)29(22)13-12-28)34-17-18-6-8-20(27)9-7-18/h3-9,14-15H,10-13,16-17H2,1-2H3
• InChIKey: IXNTZCZGCDCAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(4-fluorophenyl)methoxy]-3-[(3-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-[(4-fluorophenyl)methoxy]-3-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(4-fluorobenzyl)oxy]-3-(3-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): 0.9989336
• LogD (pH = 7.4): 2.6210449
• Log P: 2.9549541
• 摩尔折射率: 128.2446 cm^3
• 极化性: 48.30631 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.07
• LOG S: -3.7
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6