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

• ChemBase编号: 788417
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c1(nc(cs1)C(=O)N)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1scc(n1)C(=O)N)c1ccccc1C
• InChI: InChI=1S/C20H19N3O3S/c1-12-4-2-3-5-15(12)13-8-14-10-23(6-7-26-18(14)17(24)9-13)20-22-16(11-27-20)19(21)25/h2-5,8-9,11,24H,6-7,10H2,1H3,(H2,21,25)
• InChIKey: DHFNZSIWZAUTHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6442995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9131494
• LogD (pH = 7.4): 3.910731
• Log P: 3.9131813
• 摩尔折射率: 105.1398 cm^3
• 极化性: 40.45521 Å^3
• 极化表面积: 88.68 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: 1.48
• LOG S: -3.25
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3