1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]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: 538488
• 分子式: C22H30N4O3S2
• 平均质量: 462.6286
• 单一同位素质量: 462.17593284
• SMILES: c1(nc(cs1)C)SCC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C22H30N4O3S2/c1-17-15-30-22(23-17)31-16-21(28)26-9-11-29-20-3-2-18(12-19(20)14-26)13-25-6-4-24(5-7-25)8-10-27/h2-3,12,15,27H,4-11,13-14,16H2,1H3
• InChIKey: QRJQOYBLLQLFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]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-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: 2-{4-[(4-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-1-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.59275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.149642
• LogD (pH = 7.4): 0.62057525
• Log P: 1.3766261
• 摩尔折射率: 125.9298 cm^3
• 极化性: 48.74327 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.05
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7