2-(2-methoxyphenyl)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 384819
• 分子式: C26H25N3O2
• 平均质量: 411.4956
• 单一同位素质量: 411.19467706
• SMILES: N1(Cc2nc3c(nc2C)cccc3)CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(Cc2nc3ccccc3nc2C)Cc2c(O1)cccc2
• InChI: InChI=1S/C26H25N3O2/c1-18-23(28-22-12-6-5-11-21(22)27-18)16-29-15-19-9-3-7-13-24(19)31-26(17-29)20-10-4-8-14-25(20)30-2/h3-14,26H,15-17H2,1-2H3
• InChIKey: NSHAWKTWIWYOIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-(2-methoxyphenyl)-4-[(3-methylquinoxalin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-(2-methoxyphenyl)-4-[(3-methyl-2-quinoxalinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0448446
• LogD (pH = 7.4): 4.351586
• Log P: 4.475163
• 摩尔折射率: 119.9152 cm^3
• 极化性: 48.411316 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 5.0
• LOG S: -4.96
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3