3-amino-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 792251
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CCN)C1
• Canonical SMILES: NCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C17H20N2O3S/c1-11-2-3-15(23-11)12-8-13-10-19(16(21)4-5-18)6-7-22-17(13)14(20)9-12/h2-3,8-9,20H,4-7,10,18H2,1H3
• InChIKey: KICVPKZVDOPDHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 3-amino-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 4-beta-alanyl-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.667484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0376157
• LogD (pH = 7.4): 0.1983296
• Log P: 1.4334896
• 摩尔折射率: 90.4885 cm^3
• 极化性: 36.01862 Å^3
• 极化表面积: 75.79 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: 1.64
• LOG S: -3.02
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3