6-methoxy-4-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 652167
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1CC(=O)N(CC(C1)OC)CCCN1C(=O)CCC1
• Canonical SMILES: COC1CN(CC(=O)N(C1)CCCN1CCCC1=O)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C24H31N3O5/c1-17-6-7-21-20(11-17)24(30)18(16-32-21)12-25-13-19(31-2)14-27(23(29)15-25)10-4-9-26-8-3-5-22(26)28/h6-7,11,16,19H,3-5,8-10,12-15H2,1-2H3
• InChIKey: MMUQSKLIGCHFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-methoxy-4-[(6-methyl-4-oxochromen-3-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-methoxy-4-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.19608298
• LogD (pH = 7.4): 0.49311703
• Log P: 0.49858883
• 摩尔折射率: 120.6838 cm^3
• 极化性: 46.36385 Å^3
• 极化表面积: 79.39 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: 2.16
• LOG S: 0.82
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 6