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

• ChemBase编号: 347909
• 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)c1)O)OCCN(C2)CCC(=O)N
• Canonical SMILES: NC(=O)CCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C17H20N2O3S/c1-11-2-3-15(23-11)12-8-13-10-19(5-4-16(18)21)6-7-22-17(13)14(20)9-12/h2-3,8-9,20H,4-7,10H2,1H3,(H2,18,21)
• InChIKey: DBCNYZWPHICVCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.526717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4168208
• LogD (pH = 7.4): 1.981275
• Log P: 2.2601688
• 摩尔折射率: 90.7644 cm^3
• 极化性: 36.01868 Å^3
• 极化表面积: 75.79 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: 2
• Log P: 1.13
• LOG S: -2.59
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4