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

• ChemBase编号: 702743
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: N1(C(=O)C2(CC2)C)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)C1(C)CC1
• InChI: InChI=1S/C19H21NO3S/c1-12-3-4-16(24-12)13-9-14-11-20(18(22)19(2)5-6-19)7-8-23-17(14)15(21)10-13/h3-4,9-10,21H,5-8,11H2,1-2H3
• InChIKey: AAUVKINTUPEOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methylcyclopropanecarbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(1-methylcyclopropanecarbonyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-methylcyclopropyl)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): 3.9147787
• LogD (pH = 7.4): 3.9115696
• Log P: 3.9148202
• 摩尔折射率: 94.3296 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.37
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2