3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanamide

• ChemBase编号: 852161
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c12c(OC(CN(C1)CCC(=O)N(Cc1c3c(nccc3)c(cc1)OC)C)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCC(=O)N(Cc2ccc(c3c2cccn3)OC)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C27H33N3O4/c1-5-21-18-30(17-20-15-22(32-3)9-11-24(20)34-21)14-12-26(31)29(2)16-19-8-10-25(33-4)27-23(19)7-6-13-28-27/h6-11,13,15,21H,5,12,14,16-18H2,1-4H3
• InChIKey: VCZGMJPHZWOYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanamide
• 别名: 3-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(8-methoxy-5-quinolinyl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.80978245
• LogD (pH = 7.4): 2.5843217
• Log P: 3.4467347
• 摩尔折射率: 131.8976 cm^3
• 极化性: 52.67416 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.01
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5