2-(4-{[4-(1-methyl-1H-indole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 438044
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C26H32N4O3/c1-27-23-5-3-2-4-21(23)17-24(27)26(32)30-13-15-33-25-7-6-20(16-22(25)19-30)18-29-10-8-28(9-11-29)12-14-31/h2-7,16-17,31H,8-15,18-19H2,1H3
• InChIKey: IZKRYGWZLIKVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(1-methyl-1H-indole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(1-methylindole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-[4-({4-[(1-methyl-1H-indol-2-yl)carbonyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.518851
• LogD (pH = 7.4): 1.2513261
• Log P: 2.0073686
• 摩尔折射率: 130.7824 cm^3
• 极化性: 51.03304 Å^3
• 极化表面积: 61.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.91
• 极化表面积: 61.18 Å^2
• 可自由旋转的化学键: 5