1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 683273
• 分子式: C22H28N2O3S2
• 平均质量: 432.59932
• 单一同位素质量: 432.15413477
• SMILES: c1(nc(cs1)C)SCC(=O)N1Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O)CSc1scc(n1)C
• InChI: InChI=1S/C22H28N2O3S2/c1-15-13-28-22(23-15)29-14-20(25)24-9-10-27-19-8-7-17(11-18(19)12-24)21(26)16-5-3-2-4-6-16/h7-8,11,13,16,21,26H,2-6,9-10,12,14H2,1H3
• InChIKey: IECXFUGQGLRMFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: cyclohexyl(4-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.211356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6848724
• LogD (pH = 7.4): 3.6849117
• Log P: 3.6849122
• 摩尔折射率: 117.2758 cm^3
• 极化性: 45.683136 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.5
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5