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

• ChemBase编号: 429233
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: C1(C(C1)(C)C)C(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(C1CC1(C)C)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H23NO3S/c1-12-4-5-17(25-12)13-8-14-11-21(19(23)15-10-20(15,2)3)6-7-24-18(14)16(22)9-13/h4-5,8-9,15,22H,6-7,10-11H2,1-3H3
• InChIKey: DMBGPDMPCXNVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylcyclopropanecarbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2,2-dimethylcyclopropanecarbonyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2,2-dimethylcyclopropyl)carbonyl]-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): 3.9458306
• LogD (pH = 7.4): 3.9426215
• Log P: 3.945872
• 摩尔折射率: 98.8523 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: 3.61
• LOG S: -4.89
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2