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

• ChemBase编号: 723789
• 分子式: C16H19NO3S
• 平均质量: 305.39196
• 单一同位素质量: 305.10856447
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCO
• Canonical SMILES: OCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C16H19NO3S/c1-11-2-3-15(21-11)12-8-13-10-17(4-6-18)5-7-20-16(13)14(19)9-12/h2-3,8-9,18-19H,4-7,10H2,1H3
• InChIKey: JBCDBHBKVXPDQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.523881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2896091
• LogD (pH = 7.4): 2.5492024
• Log P: 2.6620133
• 摩尔折射率: 84.4505 cm^3
• 极化性: 33.586884 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 2.48
• LOG S: -2.54
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3