3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 690656
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H21N3O3/c1-23-18-6-4-3-5-17(18)22-19(20(23)25)21(26)24-11-9-14-7-8-16(27-2)13-15(14)10-12-24/h3-8,13H,9-12H2,1-2H3
• InChIKey: IGXGJIWMCRLJAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylquinoxalin-2-one
• 别名: 3-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]-1-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5883765
• LogD (pH = 7.4): 2.5883765
• Log P: 2.5883765
• 摩尔折射率: 104.6214 cm^3
• 极化性: 38.824226 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 2
• 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: -3.51
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2