7-(7-fluoro-4-methylquinolin-2-yl)-4-[(5-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 776650
• 分子式: C25H23FN2O2S
• 平均质量: 434.5257232
• 单一同位素质量: 434.14642721
• SMILES: c12c(c(cc(c3nc4c(c(c3)C)ccc(c4)F)c1)O)OCCN(C2)Cc1sc(cc1)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C)c1cc2CN(CCOc2c(c1)O)Cc1ccc(s1)C
• InChI: InChI=1S/C25H23FN2O2S/c1-15-9-22(27-23-12-19(26)4-6-21(15)23)17-10-18-13-28(14-20-5-3-16(2)31-20)7-8-30-25(18)24(29)11-17/h3-6,9-12,29H,7-8,13-14H2,1-2H3
• InChIKey: RGVOBSNLLRDMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(7-fluoro-4-methylquinolin-2-yl)-4-[(5-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(7-fluoro-4-methylquinolin-2-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(7-fluoro-4-methyl-2-quinolinyl)-4-[(5-methyl-2-thienyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.45957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.544651
• LogD (pH = 7.4): 6.1256557
• Log P: 6.41195
• 摩尔折射率: 121.5777 cm^3
• 极化性: 48.75417 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.86
• LOG S: -6.33
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3