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

• ChemBase编号: 338225
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)CCCO)C)cccc2OC
• Canonical SMILES: OCCCN1CCOc2c(C1)cc(cc2OC)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C24H28N2O4/c1-16-12-20(25-23-19(16)6-4-7-21(23)28-2)17-13-18-15-26(8-5-10-27)9-11-30-24(18)22(14-17)29-3/h4,6-7,12-14,27H,5,8-11,15H2,1-3H3
• InChIKey: GNTFIIPHPAWTPF-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]propan-1-ol
• IUPAC传统名: 3-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-ol
• 别名: 3-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3501556
• LogD (pH = 7.4): 2.9889457
• Log P: 3.3441133
• 摩尔折射率: 116.9057 cm^3
• 极化性: 47.866837 Å^3
• 极化表面积: 64.05 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: 1
• Log P: 2.3
• LOG S: -3.13
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 6