2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoic acid

• ChemBase编号: 434830
• 分子式: C17H19NO4S
• 平均质量: 333.40206
• 单一同位素质量: 333.10347909
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C17H19NO4S/c1-10-3-4-15(23-10)12-7-13-9-18(11(2)17(20)21)5-6-22-16(13)14(19)8-12/h3-4,7-8,11,19H,5-6,9H2,1-2H3,(H,20,21)
• InChIKey: ZDRPGYRLQBNBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoic acid
• IUPAC传统名: 2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
• 别名: 2-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 1.8127363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7462426
• LogD (pH = 7.4): 0.62899435
• Log P: 0.7472993
• 摩尔折射率: 88.7367 cm^3
• 极化性: 35.327164 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 2.88
• LOG S: -6.16
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3