5-(2,3-dimethylquinoxaline-6-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 679079
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C22H23N3O3/c1-14-15(2)24-19-12-16(8-9-18(19)23-14)22(26)25-10-5-11-28-21-17(13-25)6-4-7-20(21)27-3/h4,6-9,12H,5,10-11,13H2,1-3H3
• InChIKey: GYOODXDAHDKCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dimethylquinoxaline-6-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-(2,3-dimethylquinoxaline-6-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.157301
• LogD (pH = 7.4): 2.1573756
• Log P: 2.1573765
• 摩尔折射率: 105.9406 cm^3
• 极化性: 41.837948 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.87
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 2