4-cyclobutanecarbonyl-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 545133
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C1CCC1
• InChI: InChI=1S/C19H21NO3S/c1-12-5-6-17(24-12)14-9-15-11-20(19(22)13-3-2-4-13)7-8-23-18(15)16(21)10-14/h5-6,9-10,13,21H,2-4,7-8,11H2,1H3
• InChIKey: HGCRWXXIJQXKDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.8033745
• 摩尔折射率: 94.4296 cm^3
• 极化性: 37.445564 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.521125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8033333
• LogD (pH = 7.4): 3.800124

Provided by Chembridge

• Log P: 3.14
• LOG S: -4.39
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1