1-{7-[cyclohexyl(methoxy)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: 528845
• 分子式: C23H30N2O3S2
• 平均质量: 446.6259
• 单一同位素质量: 446.16978483
• SMILES: c1(nc(cs1)C)SCC(=O)N1Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)CSc1scc(n1)C)C1CCCCC1
• InChI: InChI=1S/C23H30N2O3S2/c1-16-14-29-23(24-16)30-15-21(26)25-10-11-28-20-9-8-18(12-19(20)13-25)22(27-2)17-6-4-3-5-7-17/h8-9,12,14,17,22H,3-7,10-11,13,15H2,1-2H3
• InChIKey: JSAYAHXCGNGXIB-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-1,3-thiazol-2-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-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: 7-[cyclohexyl(methoxy)methyl]-4-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.689089
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3279986
• LogD (pH = 7.4): 4.328038
• Log P: 4.3280387
• 摩尔折射率: 122.027 cm^3
• 极化性: 47.592285 Å^3
• 极化表面积: 51.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.4
• 极化表面积: 51.66 Å^2