5-[3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 350959
• 分子式: C24H26ClFN2O4
• 平均质量: 460.9256432
• 单一同位素质量: 460.15651322
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N2CCOc3c(C2)cc(Cl)cc3)CCC(=O)N1
• InChI: InChI=1S/C24H26ClFN2O4/c1-31-21-12-16(2-4-19(21)26)14-24(8-6-22(29)27-24)9-7-23(30)28-10-11-32-20-5-3-18(25)13-17(20)15-28/h2-5,12-13H,6-11,14-15H2,1H3,(H,27,29)
• InChIKey: KCPSPDAVZRLBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
• 别名: 5-[3-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-3-oxopropyl]-5-(4-fluoro-3-methoxybenzyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.09321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0454795
• LogD (pH = 7.4): 3.045479
• Log P: 3.0454798
• 摩尔折射率: 118.9311 cm^3
• 极化性: 45.920475 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.72
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5