2-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 637257
• 分子式: C19H19N3O3S2
• 平均质量: 401.50246
• 单一同位素质量: 401.08678348
• SMILES: c1(nc(cs1)C(=O)N)N1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)c1scc(n1)C(=O)N)c1ccc(s1)C
• InChI: InChI=1S/C19H19N3O3S2/c1-11-3-4-16(27-11)12-7-13-9-22(19-21-14(10-26-19)18(20)23)5-6-25-17(13)15(8-12)24-2/h3-4,7-8,10H,5-6,9H2,1-2H3,(H2,20,23)
• InChIKey: AYAAMXJZDWEXCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.207887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9686618
• LogD (pH = 7.4): 3.968663
• Log P: 3.968663
• 摩尔折射率: 106.5271 cm^3
• 极化性: 41.05087 Å^3
• 极化表面积: 77.68 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: 1.94
• LOG S: -3.78
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 4