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

• ChemBase编号: 456097
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)CCC(=O)O)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCC(=O)O)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C24H26N2O5/c1-15-11-19(25-23-18(15)5-4-6-20(23)29-2)16-12-17-14-26(8-7-22(27)28)9-10-31-24(17)21(13-16)30-3/h4-6,11-13H,7-10,14H2,1-3H3,(H,27,28)
• InChIKey: LFLRMTRLKLVNAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1996412
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.96640706
• LogD (pH = 7.4): 0.86228365
• Log P: 0.9642676
• 摩尔折射率: 116.532 cm^3
• 极化性: 47.72621 Å^3
• 极化表面积: 81.12 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: 7
• 质子供体: 1
• Log P: 3.03
• LOG S: -6.94
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 6