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

• ChemBase编号: 818712
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C1CCCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C1CCCC1
• InChI: InChI=1S/C19H23NO2S/c1-13-6-7-18(23-13)14-10-15-12-20(16-4-2-3-5-16)8-9-22-19(15)17(21)11-14/h6-7,10-11,16,21H,2-5,8-9,12H2,1H3
• InChIKey: JBZZNBJPKFUGFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.539546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2814724
• LogD (pH = 7.4): 4.0360775
• Log P: 4.552553
• 摩尔折射率: 94.5714 cm^3
• 极化性: 37.77678 Å^3
• 极化表面积: 32.7 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: 4.18
• LOG S: -4.16
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2