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

• ChemBase编号: 763089
• 分子式: C19H19NO2S2
• 平均质量: 357.48966
• 单一同位素质量: 357.08572085
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1sccc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1cccs1
• InChI: InChI=1S/C19H19NO2S2/c1-13-4-5-18(24-13)14-9-15-11-20(12-16-3-2-8-23-16)6-7-22-19(15)17(21)10-14/h2-5,8-10,21H,6-7,11-12H2,1H3
• InChIKey: VHKTUGMODDUHGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.52477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4019258
• LogD (pH = 7.4): 4.8155584
• Log P: 4.9894695
• 摩尔折射率: 99.6607 cm^3
• 极化性: 39.37084 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.05
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3