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

• ChemBase编号: 629106
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC1OCCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CC1CCCO1
• InChI: InChI=1S/C19H23NO3S/c1-13-4-5-18(24-13)14-9-15-11-20(12-16-3-2-7-22-16)6-8-23-19(15)17(21)10-14/h4-5,9-10,16,21H,2-3,6-8,11-12H2,1H3
• InChIKey: ZOLQUABPXSAVJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.524982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1509767
• LogD (pH = 7.4): 3.585651
• Log P: 3.7707043
• 摩尔折射率: 96.4129 cm^3
• 极化性: 38.45714 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.06
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3