2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 337617
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)CC(=O)N)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(=O)N)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C23H25N3O4/c1-14-9-18(25-22-17(14)5-4-6-19(22)28-2)15-10-16-12-26(13-21(24)27)7-8-30-23(16)20(11-15)29-3/h4-6,9-11H,7-8,12-13H2,1-3H3,(H2,24,27)
• InChIKey: XXASGGNIUBWSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: 2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: 2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.710326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.174868
• LogD (pH = 7.4): 2.6347506
• Log P: 2.6452963
• 摩尔折射率: 113.6548 cm^3
• 极化性: 46.59279 Å^3
• 极化表面积: 86.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.93
• 极化表面积: 86.91 Å^2
• 可自由旋转的化学键: 5