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

• ChemBase编号: 442834
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1nc3c(nc1C)cccc3)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C25H29N5O3/c1-17-20(27-19-8-4-3-7-18(19)26-17)16-28-12-9-21-24(25(32)29-10-5-6-11-29)22(33-2)15-23(31)30(21)14-13-28/h3-4,7-8,15H,5-6,9-14,16H2,1-2H3
• InChIKey: CDMSQPIJKPFQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(3-methylquinoxalin-2-yl)methyl]-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-3-[(3-methylquinoxalin-2-yl)methyl]-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-[(3-methyl-2-quinoxalinyl)methyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5424046
• LogD (pH = 7.4): 0.40510023
• Log P: 0.45110446
• 摩尔折射率: 126.8016 cm^3
• 极化性: 49.246647 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.76
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3