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

• ChemBase编号: 401635
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: n1(c(nnc1)SCC(=O)N1Cc2cc(C(C3CCCCC3)OC)ccc2OCC1)C
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)CSc1nncn1C)C1CCCCC1
• InChI: InChI=1S/C22H30N4O3S/c1-25-15-23-24-22(25)30-14-20(27)26-10-11-29-19-9-8-17(12-18(19)13-26)21(28-2)16-6-4-3-5-7-16/h8-9,12,15-16,21H,3-7,10-11,13-14H2,1-2H3
• InChIKey: OIFARFYGGGCLTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.66872
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6825063
• LogD (pH = 7.4): 2.6826286
• Log P: 2.6826303
• 摩尔折射率: 120.2948 cm^3
• 极化性: 45.75734 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.51
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5