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

• ChemBase编号: 318112
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C28H36N4O4/c1-20-27(24-17-23(35-3)5-6-25(24)29(20)2)28(34)32-13-15-36-26-7-4-21(16-22(26)19-32)18-31-10-8-30(9-11-31)12-14-33/h4-7,16-17,33H,8-15,18-19H2,1-3H3
• InChIKey: LWMVTZGQGSJQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(5-methoxy-1,2-dimethyl-1H-indole-3-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-(5-methoxy-1,2-dimethylindole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-[4-({4-[(5-methoxy-1,2-dimethyl-1H-indol-3-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39696264
• LogD (pH = 7.4): 1.3732145
• Log P: 2.1292577
• 摩尔折射率: 142.5178 cm^3
• 极化性: 55.304947 Å^3
• 极化表面积: 70.41 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: 3.63
• LOG S: -3.01
• 极化表面积: 70.41 Å^2
• 可自由旋转的化学键: 5