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

• ChemBase编号: 489758
• 分子式: C19H25NO3S
• 平均质量: 347.4717
• 单一同位素质量: 347.15551467
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCOCCC
• Canonical SMILES: CCCOCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H25NO3S/c1-3-8-22-9-6-20-7-10-23-19-16(13-20)11-15(12-17(19)21)18-5-4-14(2)24-18/h4-5,11-12,21H,3,6-10,13H2,1-2H3
• InChIKey: JDUGMHVZAFDMOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5243635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6861374
• LogD (pH = 7.4): 4.038605
• Log P: 4.18447
• 摩尔折射率: 98.4743 cm^3
• 极化性: 39.188175 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.76
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6