1-(4-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 562943
• 分子式: C17H19NO3S
• 平均质量: 317.40266
• 单一同位素质量: 317.10856447
• SMILES: c1(scc(c1)CN1Cc2c(OCC1)ccc(c2)CO)C(=O)C
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H19NO3S/c1-12(20)17-7-14(11-22-17)8-18-4-5-21-16-3-2-13(10-19)6-15(16)9-18/h2-3,6-7,11,19H,4-5,8-10H2,1H3
• InChIKey: DUMSGYKZAJYKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.649839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3882178
• LogD (pH = 7.4): 1.995846
• Log P: 2.0130987
• 摩尔折射率: 87.8161 cm^3
• 极化性: 33.61941 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.36
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4