methyl 3-[(3,5-difluorophenyl)methyl]-9-[3-(dimethylamino)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 337271
• 分子式: C23H29F2N3O4
• 平均质量: 449.4908664
• 单一同位素质量: 449.21261286
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(cc(c1)F)F)CC2)OCCCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(CC2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C23H29F2N3O4/c1-26(2)6-4-10-32-20-14-21(29)28-9-8-27(7-5-19(28)22(20)23(30)31-3)15-16-11-17(24)13-18(25)12-16/h11-14H,4-10,15H2,1-3H3
• InChIKey: OIIYLAMIQKNQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,5-difluorophenyl)methyl]-9-[3-(dimethylamino)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(3,5-difluorophenyl)methyl]-9-[3-(dimethylamino)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,5-difluorobenzyl)-9-[3-(dimethylamino)propoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

Provided by Chembridge

• LOG S: -2.34
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 2.98

JChem

• 摩尔折射率: 120.2697 cm^3
• 极化性: 44.810467 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8639474
• LogD (pH = 7.4): -0.49540702
• Log P: 1.6094583