3-[(2,4-difluorophenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 366949
• 分子式: C22H25F2N3O3
• 平均质量: 417.4490064
• 单一同位素质量: 417.18639812
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(cc(cc1)F)F)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H25F2N3O3/c1-30-19-13-20(28)27-11-10-25(14-15-4-5-16(23)12-17(15)24)9-6-18(27)21(19)22(29)26-7-2-3-8-26/h4-5,12-13H,2-3,6-11,14H2,1H3
• InChIKey: XXVWZWUARZEULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-difluorophenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 3-[(2,4-difluorophenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(2,4-difluorobenzyl)-9-methoxy-10-(1-pyrrolidinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4218868
• LogD (pH = 7.4): 1.1714392
• Log P: 1.1978337
• 摩尔折射率: 111.7727 cm^3
• 极化性: 41.161743 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.94
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3