1-(7-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]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: 683095
• 分子式: C26H32N6O2S
• 平均质量: 492.63628
• 单一同位素质量: 492.23074529
• SMILES: n1(c(nnc1)SCC(=O)N1Cc2c(OCC1)ccc(CN1[C@H](CN(CC1)C)c1ccccc1)c2)C
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1ccc2c(c1)CN(CCO2)C(=O)CSc1nncn1C
• InChI: InChI=1S/C26H32N6O2S/c1-29-10-11-31(23(17-29)21-6-4-3-5-7-21)15-20-8-9-24-22(14-20)16-32(12-13-34-24)25(33)18-35-26-28-27-19-30(26)2/h3-9,14,19,23H,10-13,15-18H2,1-2H3/t23-/m1/s1
• InChIKey: XSJRVSKMEZHTHH-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]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: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 7-{[(2S)-4-methyl-2-phenyl-1-piperazinyl]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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4607554
• LogD (pH = 7.4): 1.3136636
• Log P: 2.2055597
• 摩尔折射率: 142.1881 cm^3
• 极化性: 54.013123 Å^3
• 极化表面积: 66.73 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: 7
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.63
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6