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

• ChemBase编号: 578508
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: N1(C(=O)C2CCCC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C1CCCC1
• InChI: InChI=1S/C20H23NO3S/c1-13-6-7-18(25-13)15-10-16-12-21(20(23)14-4-2-3-5-14)8-9-24-19(16)17(22)11-15/h6-7,10-11,14,22H,2-5,8-9,12H2,1H3
• InChIKey: UXNBLQJBHGWEDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.247902
• LogD (pH = 7.4): 4.244693
• Log P: 4.247943
• 摩尔折射率: 99.0306 cm^3
• 极化性: 39.28706 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.97
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2