1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(2H-indazol-2-yl)ethan-1-one

• ChemBase编号: 334451
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C25H31N5O3/c31-13-11-27-7-9-28(10-8-27)16-20-5-6-24-22(15-20)17-29(12-14-33-24)25(32)19-30-18-21-3-1-2-4-23(21)26-30/h1-6,15,18,31H,7-14,16-17,19H2
• InChIKey: LOGUKEDQEILKMQ-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-(2H-indazol-2-yl)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-(indazol-2-yl)ethanone
• 别名: 2-(4-{[4-(2H-indazol-2-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1377258
• LogD (pH = 7.4): 0.6324668
• Log P: 1.388517
• 摩尔折射率: 138.7317 cm^3
• 极化性: 50.432903 Å^3
• 极化表面积: 74.07 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: 1
• Log P: 2.42
• LOG S: -1.81
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 6