6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-({[3-(2-oxopyrrolidin-1-yl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 486347
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCCCN1C(=O)CCC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc2cc(CNCCCN3CCCC3=O)c(=O)n(c2cc1OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C27H33N3O4/c1-19-7-9-20(10-8-19)18-30-23-16-25(34-3)24(33-2)15-21(23)14-22(27(30)32)17-28-11-5-13-29-12-4-6-26(29)31/h7-10,14-16,28H,4-6,11-13,17-18H2,1-3H3
• InChIKey: WHGUVUPJCCXLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-({[3-(2-oxopyrrolidin-1-yl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-({[3-(2-oxopyrrolidin-1-yl)propyl]amino}methyl)quinolin-2-one
• 别名: 6,7-dimethoxy-1-(4-methylbenzyl)-3-({[3-(2-oxo-1-pyrrolidinyl)propyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66719043
• LogD (pH = 7.4): 0.82516384
• Log P: 2.3567398
• 摩尔折射率: 133.5902 cm^3
• 极化性: 51.12152 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.67
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8