1-[7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one

• ChemBase编号: 751579
• 分子式: C30H30N2O5
• 平均质量: 498.5696
• 单一同位素质量: 498.21547207
• SMILES: c12c(c(cc(c3nc4c(cc(c(c4)OC)OC)c(c3)C)c2)OC)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccccc1)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C30H30N2O5/c1-19-12-24(31-25-17-27(35-3)26(34-2)16-23(19)25)21-14-22-18-32(10-11-37-30(22)28(15-21)36-4)29(33)13-20-8-6-5-7-9-20/h5-9,12,14-17H,10-11,13,18H2,1-4H3
• InChIKey: MXEHDORFQFGRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• 别名: 7-(6,7-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-4-(phenylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.7299995
• LogD (pH = 7.4): 4.875593
• Log P: 4.8778186
• 摩尔折射率: 141.2043 cm^3
• 极化性: 57.180058 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.17
• LOG S: -5.82
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 3